(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid

C23H21ClN2O4 — CID 10273950

IUPAC(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2cccn(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C23H21ClN2O4/c1-14-5-3-7-18(24)20(14)21(27)25-19(23(29)30)13-15-8-10-16(11-9-15)17-6-4-12-26(2)22(17)28/h3-12,19H,13H2,1-2H3,(H,25,27)(H,29,30)/t19-/m0/s1
InChIKeyVNNBTSYVKBFTEF-IBGZPJMESA-N
MW424.88 g/mol
LogP3.44
Rot. Bonds6

About (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid

(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid (PubChem CID 10273950) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
PubChem CID10273950
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2cccn(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C23H21ClN2O4/c1-14-5-3-7-18(24)20(14)21(27)25-19(23(29)30)13-15-8-10-16(11-9-15)17-6-4-12-26(2)22(17)28/h3-12,19H,13H2,1-2H3,(H,25,27)(H,29,30)/t19-/m0/s1
InChIKeyVNNBTSYVKBFTEF-IBGZPJMESA-N
XLogP3.44
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid (CID 10273950) is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2cccn(C)c2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The InChIKey is VNNBTSYVKBFTEF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-14-5-3-7-18(24)20(14)21(27)25-19(23(29)30)13-15-8-10-16(11-9-15)17-6-4-12-26(2)22(17)28/h3-12,19H,13H2,1-2H3,(H,25,27)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid has a molecular weight of 424.88 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 10273950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).