(2R)-2-amino-4-(aminooxy)butanoic acid

• ChemBase ID: 2534
• Molecular Formular: C4H10N2O3
• Molecular Mass: 134.1338
• Monoisotopic Mass: 134.06914219
• SMILES: NOCC[C@@H](N)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)CCON
• InChI: InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1
• InChIKey: FQPGMQABJNQLLF-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(aminooxy)butanoic acid
• IUPAC Traditional name: @canaline
• Synonyms: Canaline

Database IDs

• CAS Number: 496-93-5
• PubChem SID: 46506663; 160965984
• PubChem CID: 10176161

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2355778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7048156
• LogD (pH = 7.4): -3.6757748
• Log P: -3.6742692
• Molar Refractivity: 30.9761 cm^3
• Polarizability: 12.460032 Å^3
• Polar Surface Area: 98.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.21
• LOG S: 0.36
• Solubility (Water): 3.08e+02 g/l

DETAILS

DrugBank - DB02821

Drug information: experimental