2-amino-3-[(benzylcarbamothioyl)sulfanyl]propanoic acid

• ChemBase ID: 131117
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: c1ccc(cc1)CNC(=S)SCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CSC(=S)NCc1ccccc1
• InChI: InChI=1S/C11H14N2O2S2/c12-9(10(14)15)7-17-11(16)13-6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)
• InChIKey: RSTSYGXUDMJEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(benzylcarbamothioyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(benzylcarbamothioyl)sulfanyl]propanoic acid
• Synonyms: S-(N-Benzylthiocarbamoyl)-L-cysteine

Database IDs

• CAS Number: 35446-36-7
• MDL Number: MFCD00133804
• PubChem SID: 24891968; 162225395
• PubChem CID: 2735509

CALCULATED PROPERTIES

• Acid pKa: 2.2500014
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.44884396
• LogD (pH = 7.4): -0.77773255
• Log P: -0.4447633
• Molar Refractivity: 73.8683 cm^3
• Polarizability: 29.232315 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - B7031

Biochem/physiol Actions
Glutathione S-transferase inducer