3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid

• ChemBase ID: 814594
• Molecular Formular: C9H15NO5S
• Molecular Mass: 249.2841
• Monoisotopic Mass: 249.06709359
• SMILES: C(=O)([C@H](CSCC(C)C(=O)O)NC(=O)C)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CSCC(C(=O)O)C
• InChI: InChI=1S/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m0/s1
• InChIKey: NCVHUCCOTCVUCB-MSZQBOFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid
• IUPAC Traditional name: 3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid
• Synonyms: (2R)-2-acetamido-3-(2-carboxypropylthio)propanoic acid

Database IDs

• CAS Number: 910898-81-6

CALCULATED PROPERTIES

• Acid pKa: 3.574701
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2352147
• LogD (pH = 7.4): -6.4595833
• Log P: -0.17009917
• Molar Refractivity: 57.7261 cm^3
• Polarizability: 22.79788 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%