(2R)-3-[(2-carboxyethyl)sulfanyl]-2-acetamidopropanoic acid

• ChemBase ID: 814596
• Molecular Formular: C8H13NO5S
• Molecular Mass: 235.25752
• Monoisotopic Mass: 235.05144352
• SMILES: C(=O)([C@H](CSCCC(=O)O)NC(=O)C)O
• Canonical SMILES: OC(=O)CCSC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C8H13NO5S/c1-5(10)9-6(8(13)14)4-15-3-2-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1
• InChIKey: CLQPFBSYILTXKI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[(2-carboxyethyl)sulfanyl]-2-acetamidopropanoic acid
• IUPAC Traditional name: (2R)-3-[(2-carboxyethyl)sulfanyl]-2-acetamidopropanoic acid
• Synonyms: (R)-2-acetamido-3-(2-carboxyethylthio)propanoic acid

Database IDs

• CAS Number: 51868-61-2

CALCULATED PROPERTIES

• Acid pKa: 3.49815
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8987038
• LogD (pH = 7.4): -7.0627456
• Log P: -0.7130855
• Molar Refractivity: 53.1516 cm^3
• Polarizability: 20.986643 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%