(2R)-2-acetamido-3-[(2-hydroxyethyl)sulfanyl]propanoic acid

• ChemBase ID: 815841
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: N([C@@H](CSCCO)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CSCCO
• InChI: InChI=1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
• InChIKey: NAYOYSKSFGMFOB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-[(2-hydroxyethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-3-[(2-hydroxyethyl)sulfanyl]propanoic acid
• Synonyms: N-ACETYL-S-(2-HYDROXYETHYL)-L-CYSTEINE

Database IDs

• CAS Number: 15060-26-1

CALCULATED PROPERTIES

• Acid pKa: 3.8160646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.960773
• LogD (pH = 7.4): -4.529022
• Log P: -1.274091
• Molar Refractivity: 48.8139 cm^3
• Polarizability: 19.174366 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%