(3S)-4-(dimethylamino)-3-hydroxybutanoic acid

• ChemBase ID: 85086
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: O=C(C[C@@H](CN(C)C)O)O
• Canonical SMILES: CN(C[C@H](CC(=O)O)O)C
• InChI: InChI=1S/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1
• InChIKey: NXDDNODAJKZARA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(dimethylamino)-3-hydroxybutanoic acid
• IUPAC Traditional name: (3S)-4-(dimethylamino)-3-hydroxybutanoic acid
• Synonyms: 4-(dimethylamino)-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD00239058
• PubChem SID: 162072202
• PubChem CID: 7000038

CALCULATED PROPERTIES

• Acid pKa: 4.3240333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4765277
• LogD (pH = 7.4): -3.458279
• Log P: -3.4559216
• Molar Refractivity: 36.7346 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true