3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}butanoic acid

• ChemBase ID: 804403
• Molecular Formular: C9H15NO5S
• Molecular Mass: 249.2841
• Monoisotopic Mass: 249.06709359
• SMILES: N([C@@H](CSC(C)CC(=O)O)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)CC(SC[C@@H](C(=O)O)NC(=O)C)C
• InChI: InChI=1S/C9H15NO5S/c1-5(3-8(12)13)16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m0/s1
• InChIKey: NZLXIGKXJUXPAV-MSZQBOFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}butanoic acid
• IUPAC Traditional name: 3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}butanoic acid
• Synonyms: N-ACETYL-S-(3-CARBOXY-2-PROPYL)-L-CYSTEINE

Database IDs

• CAS Number: 33164-65-7

CALCULATED PROPERTIES

• Acid pKa: 3.5830293
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.431483
• LogD (pH = 7.4): -6.664187
• Log P: -0.4002884
• Molar Refractivity: 57.6196 cm^3
• Polarizability: 22.798708 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%