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

• ChemBase ID: 812731
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: N([C@@H](CSCCCO)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CSCCCO
• InChI: InChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1
• InChIKey: FMWPQZPFBAHHMB-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23127-40-4

CALCULATED PROPERTIES

• Acid pKa: 3.9066255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6575341
• LogD (pH = 7.4): -4.2683797
• Log P: -1.0582237
• Molar Refractivity: 53.5253 cm^3
• Polarizability: 20.99114 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%