(2S,3S)-2,3-dihydroxy-3-(phenylcarbamoyl)propanoic acid

• ChemBase ID: 795758
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: C(=O)([C@H]([C@@H](C(=O)Nc1ccccc1)O)O)O
• Canonical SMILES: O[C@@H]([C@@H](C(=O)O)O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C10H11NO5/c12-7(8(13)10(15)16)9(14)11-6-4-2-1-3-5-6/h1-5,7-8,12-13H,(H,11,14)(H,15,16)/t7-,8-/m0/s1
• InChIKey: ZWXNRJCDXZFNLJ-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dihydroxy-3-(phenylcarbamoyl)propanoic acid
• IUPAC Traditional name: (2S,3S)-2,3-dihydroxy-3-(phenylcarbamoyl)propanoic acid
• Synonyms: (2S,3S)-2,3-Dihydroxy-4-oxo-4-(phenylaMino)butanoic acid

Database IDs

• CAS Number: 206761-64-0

CALCULATED PROPERTIES

• Acid pKa: 3.4909902
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3948333
• LogD (pH = 7.4): -3.7725868
• Log P: -0.394498
• Molar Refractivity: 54.4907 cm^3
• Polarizability: 20.782122 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%