Home Amines 1020412-97-8
1020412-97-8,MFCD00216556
Catalog No.:AA0006D2
1020412-97-8 | (S)-5-(4-(((2-((1-Cyclohexylethyl)amino)-2-oxoethyl)((p-tolyloxy)carbonyl)amino)methyl)phenyl)nicotinic acid
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1mg
95%
in stock  
$334.00   $234.00
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5mg
95%
in stock  
$1,149.00   $804.00
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Technical Information
Catalog Number:
AA0006D2
Chemical Name:
(S)-5-(4-(((2-((1-Cyclohexylethyl)amino)-2-oxoethyl)((p-tolyloxy)carbonyl)amino)methyl)phenyl)nicotinic acid
CAS Number:
1020412-97-8
Molecular Formula:
C31H35N3O5
Molecular Weight:
529.6267
MDL Number:
MFCD00216556
IUPAC Name:
5-[4-[[[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]-(4-methylphenoxy)carbonylamino]methyl]phenyl]pyridine-3-carboxylic acid
InChI:
InChI=1S/C31H35N3O5/c1-21-8-14-28(15-9-21)39-31(38)34(20-29(35)33-22(2)24-6-4-3-5-7-24)19-23-10-12-25(13-11-23)26-16-27(30(36)37)18-32-17-26/h8-18,22,24H,3-7,19-20H2,1-2H3,(H,33,35)(H,36,37)/t22-/m0/s1
InChI Key:
GHHDFOFSMBLLDX-QFIPXVFZSA-N
SMILES:
O=C(CN(C(=O)Oc1ccc(cc1)C)Cc1ccc(cc1)c1cncc(c1)C(=O)O)N[C@H](C1CCCCC1)C
Properties
Computed Properties
 
Complexity:
800  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
529.258g/mol
Formal Charge:
0
Heavy Atom Count:
39  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
529.637g/mol
Monoisotopic Mass:
529.258g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8  

Synonyms
 
(S)-5-(4-(((2-((1-Cyclohexylethyl)amino)-2-oxoethyl)((p-tolyloxy)carbonyl)amino)methyl)phenyl)nicotinic acid 
1020412-97-8 
SCHEMBL17835455 
MFCD28138125 
AKOS030528290 
ZINC299754531 
3-Pyridinecarboxylic acid, 5-[4-[[[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl][(4-methylphenoxy)carbonyl]amino]methyl]phenyl]- 
Tie-2 Inhibitor 7 
Literature
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