(2R)-2-[(Z)-(1-hydroxyethylidene)amino]-3-sulfanylpropanoic acid

• ChemBase ID: 105819
• Molecular Formular: C5H9NO3S
• Molecular Mass: 163.19486
• Monoisotopic Mass: 163.03031415
• SMILES: C/C(=N/[C@@H](CS)C(=O)O)/O
• Canonical SMILES: SC[C@@H](C(=O)O)/N=C(\O)/C
• InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
• InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(Z)-(1-hydroxyethylidene)amino]-3-sulfanylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(Z)-(1-hydroxyethylidene)amino]-3-sulfanylpropanoic acid
• Synonyms: 1-alpha-Acetamido-beta-mercaptopropionic acid; N-Acetyl-L-cysteine; N-Acetyl-3-Mercaptoalanine; Mercapturic Acid; Mucolyticum; N-ACETYL-L-CYSTEINE

Database IDs

• CAS Number: 616-91-1
• EC Number: 210-498-3
• PubChem SID: 162094213
• PubChem CID: 12035

CALCULATED PROPERTIES

• Acid pKa: 3.85158
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5482413
• LogD (pH = 7.4): -3.308706
• Log P: 0.10829139
• Molar Refractivity: 38.1891 cm^3
• Polarizability: 14.805636 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: HA1660000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Purity: >96%

DETAILS

MP Biomedicals - 02194603

Cell Culture Reagent
Crystalline
Purity: >96%
A mucolytic agent for isolation of mycobacteria from sputum.