(2R)-2-acetamido-3-(propylsulfanyl)propanoic acid

• ChemBase ID: 814595
• Molecular Formular: C8H15NO3S
• Molecular Mass: 205.2746
• Monoisotopic Mass: 205.07726435
• SMILES: C(=O)([C@H](CSCCC)NC(=O)C)O
• Canonical SMILES: CCCSC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C8H15NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m0/s1
• InChIKey: PSOKBYBSKZWNMI-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-(propylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-3-(propylsulfanyl)propanoic acid
• Synonyms: (R)-2-acetamido-3-(propylthio)propanoic acid

Database IDs

• CAS Number: 14402-54-1

CALCULATED PROPERTIES

• Acid pKa: 4.087598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97433555
• LogD (pH = 7.4): -2.655445
• Log P: 0.45124885
• Molar Refractivity: 51.6402 cm^3
• Polarizability: 20.31233 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%