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

• ChemBase ID: 77572
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: N(Cc1ccccc1)C(=S)SC[C@H](C(=O)O)N
• Canonical SMILES: N[C@@H](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)/t9-/m1/s1
• InChIKey: RSTSYGXUDMJEFP-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35446-36-7
• MDL Number: MFCD00133804
• PubChem SID: 162042444
• PubChem CID: 7043232

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

Physical Property

• Melting Point: 191-193°C

Safety Information

• Storage Warning: Irritant/Store at -20°C

DETAILS

Apollo Scientific Ltd - OR1501T

Induction of Glutathione S-transerase (GST) activity by anticarcinogenic compounds is believed to be a major mechanism for carcinogen detoxification.