3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid

C44H40ClN3O8 — CID 158667948

IUPAC3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cc1-c1ccccc1.COc1ccc2nc(C(=O)NC(CC(=O)O)c3ccccc3Cl)ccc2c1
InChIInChI=1S/C24H23NO4.C20H17ClN2O4/c1-16-8-6-7-11-19(16)21(15-23(26)27)25-24(28)18-12-13-22(29-2)20(14-18)17-9-4-3-5-10-17;1-27-13-7-9-16-12(10-13)6-8-17(22-16)20(26)23-18(11-19(24)25)14-4-2-3-5-15(14)21/h3-14,21H,15H2,1-2H3,(H,25,28)(H,26,27);2-10,18H,11H2,1H3,(H,23,26)(H,24,25)/t21-;/m0./s1
InChIKeyIDPBGCCGLOGCCK-BOXHHOBZSA-N
MW774.27 g/mol
LogP8.46
Rot. Bonds13

About 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid

3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 158667948) has the molecular formula C44H40ClN3O8 and a molecular weight of 774.27 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID158667948
Molecular FormulaC44H40ClN3O8
Molecular Weight774.27 g/mol
Exact Mass773.25
IUPAC Name3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cc1-c1ccccc1.COc1ccc2nc(C(=O)NC(CC(=O)O)c3ccccc3Cl)ccc2c1
InChIInChI=1S/C24H23NO4.C20H17ClN2O4/c1-16-8-6-7-11-19(16)21(15-23(26)27)25-24(28)18-12-13-22(29-2)20(14-18)17-9-4-3-5-10-17;1-27-13-7-9-16-12(10-13)6-8-17(22-16)20(26)23-18(11-19(24)25)14-4-2-3-5-15(14)21/h3-14,21H,15H2,1-2H3,(H,25,28)(H,26,27);2-10,18H,11H2,1H3,(H,23,26)(H,24,25)/t21-;/m0./s1
InChIKeyIDPBGCCGLOGCCK-BOXHHOBZSA-N
XLogP8.46
TPSA164.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.27
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid with MolForge

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Related Compounds

2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 10347386
6-(2-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 57602135
3-[[2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid
CID 46830295
(3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid
CID 118727814
(3S)-3-(2-chlorophenyl)-3-[[6-(2,3-dimethylphenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
CID 60142218
(3S)-3-(2-chlorophenyl)-3-[[5-methoxy-6-(3-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 68294567
(3S)-3-[[6-(2-chloro-5-methylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 68294723
(3S)-3-[[6-(2-chlorophenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 68295475
(3S)-3-(2-chlorophenyl)-3-[(5-methoxy-6-naphthalen-2-ylpyridine-2-carbonyl)amino]propanoic acid
CID 68294505
(3S)-3-(2-chlorophenyl)-3-[[5-methoxy-6-(3-phenylphenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 92044289
(3S)-3-(2-chlorophenyl)-3-[[6-(2,4-dimethylphenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
CID 92044294
3-(2-Chlorophenyl)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 92044345

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid (CID 158667948) is 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cc1-c1ccccc1.COc1ccc2nc(C(=O)NC(CC(=O)O)c3ccccc3Cl)ccc2c1.
What is the InChIKey of 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is IDPBGCCGLOGCCK-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H23NO4.C20H17ClN2O4/c1-16-8-6-7-11-19(16)21(15-23(26)27)25-24(28)18-12-13-22(29-2)20(14-18)17-9-4-3-5-10-17;1-27-13-7-9-16-12(10-13)6-8-17(22-16)20(26)23-18(11-19(24)25)14-4-2-3-5-15(14)21/h3-14,21H,15H2,1-2H3,(H,25,28)(H,26,27);2-10,18H,11H2,1H3,(H,23,26)(H,24,25)/t21-;/m0./s1.
What are the key properties of 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid?
3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 774.27 g/mol, XLogP of 8.46, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 158667948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).