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1022-31-7,MFCD16294964
Catalog No.:AA0006TE
1022-31-7 | Benzenebutanoic acid, α-amino-2-(formylamino)-γ-oxo-
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Technical Information
Catalog Number:
AA0006TE
Chemical Name:
Benzenebutanoic acid, α-amino-2-(formylamino)-γ-oxo-
CAS Number:
1022-31-7
Molecular Formula:
C11H12N2O4
Molecular Weight:
236.2240
MDL Number:
MFCD16294964
IUPAC Name:
2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)
InChI Key:
BYHJHXPTQMMKCA-UHFFFAOYSA-N
SMILES:
O=CNc1ccccc1C(=O)CC(C(=O)O)N
NSC Number:
334199
Properties
Computed Properties
 
Complexity:
306  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.08g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
236.227g/mol
Monoisotopic Mass:
236.08g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3  

Synonyms
 
N'-formylkynurenine 
N'-formylkynurenine, (R)-isomer 
Benzenebutanoic acid, a-amino-2-(formylamino)-g-oxo- 
Kynurenine, N'-formyl- 
UNII-OB1AR20KQD 
OB1AR20KQD 
n-formyl kynurenine 
N'-formyl-Kynurenine 
Formylkynurenine, (R)- 
AC1L1AAW 
AC1Q6QSX 
N-formyl-delta-kynurenine 
N'-formylkynurenine, (S)-isomer 
SCHEMBL148492 
3-(2-formamidobenzoyl)alanine 
MEGxm0_000151 
CHEBI:18377 
CTK4A0833 
2-AMINO-4-(2-FORMAMIDOPHENYL)-4-OXO-BUTANOIC ACID 
Alanine, 3-(N-formylanthraniloyl)- 
NSC334199 
AKOS022659639 
NSC-334199 
N-formylkynurenine 
13441-52-6 
Alanine, 3-(N-formylanthraniloyl)- (6CI,7CI,8CI) 
alpha-amino-2-(formylamino)-gamma-oxo-Benzenebutanoate 
alpha-amino-2-(formylamino)-gamma-oxo-Benzenebutanoic acid 
Benzenebutanoic acid, alpha-amino-2-(formylamino)-gamma-oxo- (9CI) 
N-formylkynurenine 
N'-formylkynurenine 
N/'-Formylkynurenine 
N-Formyl-D-kynurenine 
UNII-N3FFD7AJC9 
Formylkynurenine 
N3FFD7AJC9 
CID910 
AR-1E7862 
C11-H12-N2-O4 
1-(4-Chlorophenyl)biguanide hydrochloride 
(S)-2-Amino-4-(2-formamidophenyl)-4-oxobutanoic acid 
3978-11-8 
4167-05-9 
1022-31-7 
3-(n-formylanthraniloyl)-alanine 
N-Formyl-L-kynurenine 
Benzenebutanoic acid, alpha-amino-2-(formylamino)-gamma-oxo- 
2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid 
Literature

Title: Targeted oxidation of Torpedo californica acetylcholinesterase by singlet oxygen: identification of N-formylkynurenine tryptophan derivatives within the active-site gorge of its complex with the photosensitizer methylene blue.

Journal: The Biochemical journal 20121115

Title: Biochemical identification and crystal structure of kynurenine formamidase from Drosophila melanogaster.

Journal: The Biochemical journal 20120901

Title: The impact of photo-induced molecular changes of dairy proteins on their ACE-inhibitory peptides and activity.

Journal: Amino acids 20120801

Title: The mechanism of substrate inhibition in human indoleamine 2,3-dioxygenase.

Journal: Journal of the American Chemical Society 20120215

Title: Complete reaction mechanism of indoleamine 2,3-dioxygenase as revealed by QM/MM simulations.

Journal: The journal of physical chemistry. B 20120202

Title: Serum levels of advanced glycation endproducts and other markers of protein damage in early diabetic nephropathy in type 1 diabetes.

Journal: PloS one 20120101

Title: Light-induced oxidative stress, N-formylkynurenine, and oxygenic photosynthesis.

Journal: PloS one 20120101

Title: The mechanism of formation of N-formylkynurenine by heme dioxygenases.

Journal: Journal of the American Chemical Society 20111012

Title: Mass spectrometric characterization of peptides containing different oxidized tryptophan residues.

Journal: Journal of mass spectrometry : JMS 20111001

Title: N-formylkynurenine as a marker of high light stress in photosynthesis.

Journal: The Journal of biological chemistry 20110624

Title: Structure and reaction mechanism in the heme dioxygenases.

Journal: Biochemistry 20110412

Title: Synthesis of peptides containing 5-hydroxytryptophan, oxindolylalanine, N-formylkynurenine and kynurenine.

Journal: Journal of peptide science : an official publication of the European Peptide Society 20110401

Title: Immunological detection of N-formylkynurenine in porphyrin-mediated photooxided lens α-crystallin.

Journal: Photochemistry and photobiology 20110101

Title: Protein oxidative changes in whole and skim milk after ultraviolet or fluorescent light exposure.

Journal: Journal of dairy science 20101101

Title: Modulation of advanced glycation endproduct synthesis by kynurenines in human lens proteins.

Journal: Biochimica et biophysica acta 20100401

Title: Partial colocalization of oxidized, N-formylkynurenine-containing proteins in mitochondria and Golgi of keratinocytes.

Journal: Photochemistry and photobiology 20100101

Title: Fluorescence and coloration of grey hair.

Journal: International journal of cosmetic science 20091001

Title: Singlet-oxygen-mediated amino acid and protein oxidation: formation of tryptophan peroxides and decomposition products.

Journal: Free radical biology & medicine 20090701

Title: Immunological detection of N-formylkynurenine in oxidized proteins.

Journal: Free radical biology & medicine 20090501

Title: Acid-induced change in ozone-reactive site in indole ring of tryptophan.

Journal: Biochemical and biophysical research communications 20090313

Title: Tryptophan oxidation by singlet molecular oxygen [O2(1Deltag)]: mechanistic studies using 18O-labeled hydroperoxides, mass spectrometry, and light emission measurements.

Journal: Chemical research in toxicology 20080601

Title: Tumor immune escape mediated by indoleamine 2,3-dioxygenase.

Journal: Immunology letters 20070815

Title: Detection of kynurenine modifications in proteins using a monoclonal antibody.

Journal: Journal of immunological methods 20070731

Title: Biochemical mechanisms leading to tryptophan 2,3-dioxygenase activation.

Journal: Archives of insect biochemistry and physiology 20070201

Title: Comparative profiling of the mammalian mitochondrial proteome: multiple aconitase-2 isoforms including N-formylkynurenine modifications as part of a protein biomarker signature for reactive oxidative species.

Journal: Journal of proteome research 20060301

Title: Protein oxidation in plant mitochondria detected as oxidized tryptophan.

Journal: Free radical biology & medicine 20060201

Title: Inhibition of indoleamine 2,3-dioxygenase, an immunoregulatory target of the cancer suppression gene Bin1, potentiates cancer chemotherapy.

Journal: Nature medicine 20050301

Title: Formation of truncated proteins and high-molecular-mass aggregates upon soft illumination of photosynthetic proteins.

Journal: Journal of proteome research 20050101

Title: The damaging effect of UV-C irradiation on lens alpha-crystallin.

Journal: Molecular vision 20041102

Title: Aerobic tryptophan degradation pathway in bacteria: novel kynurenine formamidase.

Journal: FEMS microbiology letters 20031024

Title: Formation of N-formylkynurenine suggests the involvement of apolipoprotein B-100 centered tryptophan radicals in the initiation of LDL lipid peroxidation.

Journal: FEBS letters 19960701

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