Home Amines 10250-66-5
10250-66-5,MFCD00099344
Catalog No.:AA0007IJ
10250-66-5 | β-Alanine, N-[(phenylamino)carbonyl]-
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  • Technical Information
  • Properties
  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0007IJ
Chemical Name:
β-Alanine, N-[(phenylamino)carbonyl]-
CAS Number:
10250-66-5
Molecular Formula:
C10H12N2O3
Molecular Weight:
208.2139
MDL Number:
MFCD00099344
IUPAC Name:
3-(phenylcarbamoylamino)propanoic acid
InChI:
InChI=1S/C10H12N2O3/c13-9(14)6-7-11-10(15)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H2,11,12,15)
InChI Key:
IYVODFJSPSNFKO-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1)NCCC(=O)O
NSC Number:
87167
Properties
Computed Properties
 
Complexity:
225  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.085g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
208.217g/mol
Monoisotopic Mass:
208.085g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  

Synonyms
 
10250-66-5 
3-[(anilinocarbonyl)amino]propanoic acid 
Oprea1_846198 
SCHEMBL20335072 
CTK4A1152 
DTXSID20293093 
1-(2-Carboxyethyl)-3-phenylurea 
HMS1529C07 
ZINC173212 
MFCD00099344 
NSC-87167 
3-(phenylcarbamoylamino)propanoic acid 
3-(3-Phenylureido)propanoic acid 
AKOS000264531 
b-Alanine,N-[(phenylamino)carbonyl]- 
MCULE-3391026108 
NE46798 
NCGC00176468-01 
beta-Alanine, N-[(phenylamino)carbonyl]- 
EN300-08819 
3-[(anilinocarbonyl)amino]propanoic acid, AldrichCPR 
BRD-K14803722-001-01-1 
Z56760697 
3-[(phenylcarbamoyl)amino]propanoic acid 
AR-1F0709 
CID258348 
110224-45-8 
NSC87167 
AC1L5YRG 
AC1Q5NGT 
Maybridge4_002867 
AC1Q75NL 
NCIOpen2_005163 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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