(2S,3S)-2,3-dihydroxy-3-phenylpropanoic acid

• ChemBase ID: 205566
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: [C@@H](C(=O)O)([C@H](c1ccccc1)O)O
• Canonical SMILES: O[C@H]([C@@H](C(=O)O)O)c1ccccc1
• InChI: InChI=1S/C9H10O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H,(H,12,13)/t7-,8-/m0/s1
• InChIKey: BNOUUNAFHCJIJD-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dihydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: (2S,3S)-2,3-dihydroxy-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164261476
• PubChem CID: 737431

CALCULATED PROPERTIES

• Acid pKa: 3.7177951
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5161135
• LogD (pH = 7.4): -3.0327165
• Log P: 0.2655007
• Molar Refractivity: 44.6663 cm^3
• Polarizability: 17.657358 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds