(2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid

C17H18N2O3S — CID 71312977

IUPAC(2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ccc(-c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyXZBPUXNKKKMWON-INIZCTEOSA-N
MW330.41 g/mol
LogP2.57
Rot. Bonds7

About (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid (PubChem CID 71312977) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
PubChem CID71312977
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ccc(-c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyXZBPUXNKKKMWON-INIZCTEOSA-N
XLogP2.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]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)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid (CID 71312977) is (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCc1ccc(-c2ccccn2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is XZBPUXNKKKMWON-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 330.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 71312977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).