(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid

C20H20N2O4 — CID 124695573

IUPAC(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)[C@@H]1CC(=O)Nc2ccccc21
InChIInChI=1S/C20H20N2O4/c1-12-6-2-3-7-13(12)17(11-19(24)25)22-20(26)15-10-18(23)21-16-9-5-4-8-14(15)16/h2-9,15,17H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t15-,17+/m1/s1
InChIKeyUACSJFQMNOEEFZ-WBVHZDCISA-N
MW352.39 g/mol
LogP2.75
Rot. Bonds5

About (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid

(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid (PubChem CID 124695573) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
PubChem CID124695573
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)[C@@H]1CC(=O)Nc2ccccc21
InChIInChI=1S/C20H20N2O4/c1-12-6-2-3-7-13(12)17(11-19(24)25)22-20(26)15-10-18(23)21-16-9-5-4-8-14(15)16/h2-9,15,17H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t15-,17+/m1/s1
InChIKeyUACSJFQMNOEEFZ-WBVHZDCISA-N
XLogP2.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-(3-(Carbamoyl)benzamido)-3-phenylpropanoic acid
CID 44418281
3-(4-Fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 46911721
3-(4-Methylphenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862018
3-(((9-Cyano-9,10-dihydro-10-methylacridin-9-YL)carbonyl)amino)propanoic acid
CID 446965
N-benzyl-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanamide
CID 3596631
5,7-Dimethyl-4-phenylacetylamino-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168574
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 45264210
3-[[4-Oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 49862723
3-(2-Fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862800
6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid
CID 162648082
4-[[(2R)-1-[4-(3-acetamidophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid
CID 49822381
6-{[4-(1-Naphthylamino)-4-oxobutanoyl]amino}hexanoic acid
CID 66831335

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid (CID 124695573) is (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)[C@@H]1CC(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid?
The InChIKey is UACSJFQMNOEEFZ-WBVHZDCISA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12-6-2-3-7-13(12)17(11-19(24)25)22-20(26)15-10-18(23)21-16-9-5-4-8-14(15)16/h2-9,15,17H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t15-,17+/m1/s1.
What are the key properties of (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid?
(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124695573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).