(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid

C26H22N2O3S — CID 70689995

IUPAC(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O)c1cccc(-c2ccccc2)n1
InChIInChI=1S/C26H22N2O3S/c29-25(23-12-6-11-22(27-23)20-8-2-1-3-9-20)28-24(26(30)31)17-32-16-18-13-14-19-7-4-5-10-21(19)15-18/h1-15,24H,16-17H2,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeySZDUNQHCKASLKQ-DEOSSOPVSA-N
MW442.54 g/mol
LogP5.02
Rot. Bonds8

About (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid

(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid (PubChem CID 70689995) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid
PubChem CID70689995
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O)c1cccc(-c2ccccc2)n1
InChIInChI=1S/C26H22N2O3S/c29-25(23-12-6-11-22(27-23)20-8-2-1-3-9-20)28-24(26(30)31)17-32-16-18-13-14-19-7-4-5-10-21(19)15-18/h1-15,24H,16-17H2,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeySZDUNQHCKASLKQ-DEOSSOPVSA-N
XLogP5.02
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid (CID 70689995) is (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid is O=C(N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O)c1cccc(-c2ccccc2)n1.
What is the InChIKey of (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid?
The InChIKey is SZDUNQHCKASLKQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N2O3S/c29-25(23-12-6-11-22(27-23)20-8-2-1-3-9-20)28-24(26(30)31)17-32-16-18-13-14-19-7-4-5-10-21(19)15-18/h1-15,24H,16-17H2,(H,28,29)(H,30,31)/t24-/m0/s1.
What are the key properties of (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid?
(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid has a molecular weight of 442.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70689995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).