(2S)-2-amino-4-benzylsulfanylbutanoic acid

C11H15NO2S — CID 11736265

IUPAC(2S)-2-amino-4-benzylsulfanylbutanoic acid
SMILESN[C@@H](CCSCc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1
InChIKeyKIPDMPPOTUGMPW-JTQLQIEISA-N
MW225.31 g/mol
LogP1.72
Rot. Bonds6

About (2S)-2-amino-4-benzylsulfanylbutanoic acid

(2S)-2-amino-4-benzylsulfanylbutanoic acid (PubChem CID 11736265) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2S)-2-amino-4-benzylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-benzylsulfanylbutanoic acid
PubChem CID11736265
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2S)-2-amino-4-benzylsulfanylbutanoic acid
SMILESN[C@@H](CCSCc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1
InChIKeyKIPDMPPOTUGMPW-JTQLQIEISA-N
XLogP1.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-benzylsulfanylbutanoic 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-amino-4-benzylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-benzylsulfanylbutanoic acid (CID 11736265) is (2S)-2-amino-4-benzylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-benzylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-benzylsulfanylbutanoic acid is N[C@@H](CCSCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-benzylsulfanylbutanoic acid?
The InChIKey is KIPDMPPOTUGMPW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO2S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-benzylsulfanylbutanoic acid?
(2S)-2-amino-4-benzylsulfanylbutanoic acid has a molecular weight of 225.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-benzylsulfanylbutanoic acid is sourced from PubChem (CID 11736265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).