(2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid

C17H22N2O4 — CID 119359510

IUPAC(2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCC1Cc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-10(2)15(17(22)23)19-14(20)8-7-12-9-11-5-3-4-6-13(11)18-16(12)21/h3-6,10,12,15H,7-9H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t12?,15-/m0/s1
InChIKeyPMTYZMZLGJDBHF-CVRLYYSRSA-N
MW318.37 g/mol
LogP1.80
Rot. Bonds6

About (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid

(2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid (PubChem CID 119359510) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid
PubChem CID119359510
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCC1Cc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-10(2)15(17(22)23)19-14(20)8-7-12-9-11-5-3-4-6-13(11)18-16(12)21/h3-6,10,12,15H,7-9H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t12?,15-/m0/s1
InChIKeyPMTYZMZLGJDBHF-CVRLYYSRSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic 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

(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid
CID 119194338
N-[(2S)-3-methylbutan-2-yl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 30211328
(2R)-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]-2-phenylacetic acid
CID 119367609
N-[1-(furan-2-yl)ethyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 18142639
3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-N-(1-pyridin-2-ylethyl)propanamide
CID 24645544
N-[(1S)-1,2-diphenylethyl]-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26004613
methyl 3-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]-3-phenylpropanoate
CID 18143028
2-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid
CID 119199666
N-[(2S)-1-morpholin-4-ylpropan-2-yl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 94116546
2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]-N-(1-phenylethyl)benzamide
CID 16615583
N-(2-hydroxyethyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 78839484
methyl 2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]acetate
CID 134051213

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid (CID 119359510) is (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid is CC(C)[C@H](NC(=O)CCC1Cc2ccccc2NC1=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid?
The InChIKey is PMTYZMZLGJDBHF-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10(2)15(17(22)23)19-14(20)8-7-12-9-11-5-3-4-6-13(11)18-16(12)21/h3-6,10,12,15H,7-9H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t12?,15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid?
(2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 119359510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).