(3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid

C22H19ClN2O3 — CID 90093536

IUPAC(3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid
SMILESC[C@@](CC(=O)O)(NC(=O)c1cccc(-c2ccccc2Cl)n1)c1ccccc1
InChIInChI=1S/C22H19ClN2O3/c1-22(14-20(26)27,15-8-3-2-4-9-15)25-21(28)19-13-7-12-18(24-19)16-10-5-6-11-17(16)23/h2-13H,14H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKeyUUVHSBZITODXBS-QFIPXVFZSA-N
MW394.86 g/mol
LogP4.52
Rot. Bonds6

About (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid

(3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid (PubChem CID 90093536) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid
PubChem CID90093536
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name(3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid
SMILESC[C@@](CC(=O)O)(NC(=O)c1cccc(-c2ccccc2Cl)n1)c1ccccc1
InChIInChI=1S/C22H19ClN2O3/c1-22(14-20(26)27,15-8-3-2-4-9-15)25-21(28)19-13-7-12-18(24-19)16-10-5-6-11-17(16)23/h2-13H,14H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKeyUUVHSBZITODXBS-QFIPXVFZSA-N
XLogP4.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic 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 (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid (CID 90093536) is (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid is C[C@@](CC(=O)O)(NC(=O)c1cccc(-c2ccccc2Cl)n1)c1ccccc1.
What is the InChIKey of (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid?
The InChIKey is UUVHSBZITODXBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-22(14-20(26)27,15-8-3-2-4-9-15)25-21(28)19-13-7-12-18(24-19)16-10-5-6-11-17(16)23/h2-13H,14H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1.
What are the key properties of (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid?
(3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid has a molecular weight of 394.86 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(2-chlorophenyl)pyridine-2-carbonyl]amino]-3-phenylbutanoic acid is sourced from PubChem (CID 90093536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).