methyl (2R)-3-(acetylsulfanyl)-2-acetamidopropanoate

• ChemBase ID: 149578
• Molecular Formular: C8H13NO4S
• Molecular Mass: 219.25812
• Monoisotopic Mass: 219.0565289
• SMILES: CC(=O)N[C@@H](CSC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C)CSC(=O)C
• InChI: InChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)/t7-/m0/s1
• InChIKey: AIDHMQPGKCFCHV-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-(acetylsulfanyl)-2-acetamidopropanoate
• IUPAC Traditional name: methyl (2R)-3-(acetylsulfanyl)-2-acetamidopropanoate
• Synonyms: N,S-Diacetyl-L-cysteine methyl ester; N,S-二乙酰基-L-半胱氨酸甲酯

Database IDs

• CAS Number: 19547-88-7
• EC Number: 243-146-2
• MDL Number: MFCD00040962
• PubChem SID: 24867165; 162243741
• PubChem CID: 88148

CALCULATED PROPERTIES

• Acid pKa: 12.002157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7248113
• LogD (pH = 7.4): -0.72482073
• Log P: -0.72481114
• Molar Refractivity: 51.9043 cm^3
• Polarizability: 20.730368 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100 °C(lit.)
• Optical Rotation: [α]20/D -36.0°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: CH3COSCH2CH(NHCOCH3)CO2CH3

DETAILS

Sigma Aldrich - 434035

Packaging
5 g in glass bottle