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

C21H22N2O4 — CID 124695903

IUPAC(2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
SMILESCc1cccc(C[C@@H](CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)C(=O)O)c1
InChIInChI=1S/C21H22N2O4/c1-13-5-4-6-14(9-13)10-15(21(26)27)12-22-20(25)17-11-19(24)23-18-8-3-2-7-16(17)18/h2-9,15,17H,10-12H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t15-,17+/m0/s1
InChIKeySXEWSCUHLUDMIO-DOTOQJQBSA-N
MW366.42 g/mol
LogP2.48
Rot. Bonds6

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

(2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid (PubChem CID 124695903) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
PubChem CID124695903
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
SMILESCc1cccc(C[C@@H](CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)C(=O)O)c1
InChIInChI=1S/C21H22N2O4/c1-13-5-4-6-14(9-13)10-15(21(26)27)12-22-20(25)17-11-19(24)23-18-8-3-2-7-16(17)18/h2-9,15,17H,10-12H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t15-,17+/m0/s1
InChIKeySXEWSCUHLUDMIO-DOTOQJQBSA-N
XLogP2.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
N-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42884361
2-[[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119252685
2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243142
N-(2,4-dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42930651
2-methyl-5-[[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 129352969
2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242949
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
N-(2-acetamidoethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 110702913
(2R)-2-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]butanoic acid
CID 124683658
2-oxo-N-phenyl-3,4-dihydro-1H-quinoline-4-carboxamide
CID 17493174
N-[2-(methylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide;hydrochloride
CID 119503581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid (CID 124695903) is (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid is Cc1cccc(C[C@@H](CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid?
The InChIKey is SXEWSCUHLUDMIO-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-5-4-6-14(9-13)10-15(21(26)27)12-22-20(25)17-11-19(24)23-18-8-3-2-7-16(17)18/h2-9,15,17H,10-12H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t15-,17+/m0/s1.
What are the key properties of (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid?
(2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124695903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).