(2R)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid

• ChemBase ID: 812616
• Molecular Formular: C9H17NO5S
• Molecular Mass: 251.29998
• Monoisotopic Mass: 251.08274365
• SMILES: N([C@@H](CSCCC(CO)O)C(=O)O)C(=O)C
• Canonical SMILES: OCC(CCSC[C@@H](C(=O)O)NC(=O)C)O
• InChI: InChI=1S/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/t7?,8-/m0/s1
• InChIKey: VGJNEDFZFZCLSX-MQWKRIRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid
• IUPAC Traditional name: (2R)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid
• Synonyms: N-ACETYL-S-(3,4-DIHYDROXYBUTYL)-L-CYSTEINE

Database IDs

• CAS Number: 144889-50-9

CALCULATED PROPERTIES

• Acid pKa: 3.8341944
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.357736
• LogD (pH = 7.4): -4.9349036
• Log P: -1.6885587
• Molar Refractivity: 59.4878 cm^3
• Polarizability: 23.497541 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%