(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid

C15H21NO3S — CID 87373397

IUPAC(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(CCCN[C@@H](CCS)C(=O)O)Cc1ccccc1
InChIInChI=1S/C15H21NO3S/c17-13(11-12-5-2-1-3-6-12)7-4-9-16-14(8-10-20)15(18)19/h1-3,5-6,14,16,20H,4,7-11H2,(H,18,19)/t14-/m0/s1
InChIKeyPHYMCRQAXKCLNL-AWEZNQCLSA-N
MW295.40 g/mol
LogP1.94
Rot. Bonds10

About (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid

(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid (PubChem CID 87373397) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid
PubChem CID87373397
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(CCCN[C@@H](CCS)C(=O)O)Cc1ccccc1
InChIInChI=1S/C15H21NO3S/c17-13(11-12-5-2-1-3-6-12)7-4-9-16-14(8-10-20)15(18)19/h1-3,5-6,14,16,20H,4,7-11H2,(H,18,19)/t14-/m0/s1
InChIKeyPHYMCRQAXKCLNL-AWEZNQCLSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic 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-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid (CID 87373397) is (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid is O=C(CCCN[C@@H](CCS)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is PHYMCRQAXKCLNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-13(11-12-5-2-1-3-6-12)7-4-9-16-14(8-10-20)15(18)19/h1-3,5-6,14,16,20H,4,7-11H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid?
(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 295.40 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 87373397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).