(2S)-2-amino-3-hydroxy-2-methylbutanoic acid

• ChemBase ID: 82254
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: O=C(C(C(O)C)(N)C)O
• Canonical SMILES: CC(C(C(=O)O)(N)C)O
• InChI: InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3?,5-/m0/s1
• InChIKey: NWZTXAMTDLRLFP-PVPKANODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy-2-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-hydroxy-2-methylbutanoic acid
• Synonyms: 2-Amino-3-hydroxy-2-methylbutanoic acid

Database IDs

• MDL Number: MFCD03822123
• PubChem SID: 162069373
• PubChem CID: 71299464

CALCULATED PROPERTIES

• Acid pKa: 2.301205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0383794
• LogD (pH = 7.4): -3.0438974
• Log P: -3.038383
• Molar Refractivity: 31.1731 cm^3
• Polarizability: 12.682326 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true