(2R)-2-(dimethylamino)propanoic acid

• ChemBase ID: 1924
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C[C@@H](N(C)C)C(=O)O
• Canonical SMILES: C[C@H](C(=O)O)N(C)C
• InChI: InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m1/s1
• InChIKey: QCYOIFVBYZNUNW-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(dimethylamino)propanoic acid
• IUPAC Traditional name: @N,N-dimethyl-L-alanine
• Synonyms: N,N-Dimethyl-L-Alanine

Database IDs

• PubChem SID: 46506531; 160965379
• PubChem CID: 151045

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9615333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4928477
• LogD (pH = 7.4): -2.4937205
• Log P: -2.4928033
• Molar Refractivity: 30.5666 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.92
• LOG S: 0.82
• Solubility (Water): 7.74e+02 g/l

DETAILS

DrugBank - DB02167

Drug information: experimental