(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid

C16H15ClN2O4 — CID 94022754

IUPAC(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
SMILESCn1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1=O
InChIInChI=1S/C16H15ClN2O4/c1-19-7-6-10(8-14(19)20)16(23)18-13(9-15(21)22)11-4-2-3-5-12(11)17/h2-8,13H,9H2,1H3,(H,18,23)(H,21,22)/t13-/m0/s1
InChIKeyBRXXNMGZUJYGNH-ZDUSSCGKSA-N
MW334.76 g/mol
LogP1.98
Rot. Bonds5

About (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid

(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid (PubChem CID 94022754) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
PubChem CID94022754
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
SMILESCn1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1=O
InChIInChI=1S/C16H15ClN2O4/c1-19-7-6-10(8-14(19)20)16(23)18-13(9-15(21)22)11-4-2-3-5-12(11)17/h2-8,13H,9H2,1H3,(H,18,23)(H,21,22)/t13-/m0/s1
InChIKeyBRXXNMGZUJYGNH-ZDUSSCGKSA-N
XLogP1.98
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 35680929
3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid
CID 142770067
N-[(S)-(4-fluorophenyl)-phenylmethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 94044299
(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 95770938
N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-oxopyridine-4-carboxamide
CID 65314932
3-(2-chlorophenyl)-3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
CID 51078597
3-hydroxy-2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
CID 43357855
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
3-(2-chlorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)propanoic acid
CID 75421347

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid (CID 94022754) is (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid is Cn1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1=O.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid?
The InChIKey is BRXXNMGZUJYGNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-19-7-6-10(8-14(19)20)16(23)18-13(9-15(21)22)11-4-2-3-5-12(11)17/h2-8,13H,9H2,1H3,(H,18,23)(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid?
(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid has a molecular weight of 334.76 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 94022754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).