2-acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid

• ChemBase ID: 157028
• Molecular Formular: C7H12N2O4S
• Molecular Mass: 220.24618
• Monoisotopic Mass: 220.05177787
• SMILES: CC(=O)NC(CSC(=O)NC)C(=O)O
• Canonical SMILES: CNC(=O)SCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)
• InChIKey: MXRPNYMMDLFYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid
• Synonyms: N-Acetyl-S-(N-methylcarbamoyl)cysteine; AMCC; N-乙酰基-S-(N-甲基氨甲酰)半胱氨酸

Database IDs

• CAS Number: 103974-29-4
• MDL Number: MFCD08277018
• PubChem SID: 162251165; 24889423
• PubChem CID: 4489451

CALCULATED PROPERTIES

• Acid pKa: 3.5701087
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.90476
• LogD (pH = 7.4): -4.3338146
• Log P: -0.98057467
• Molar Refractivity: 50.7086 cm^3
• Polarizability: 19.84878 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• 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

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C7H12N2O4S