[(1R)-1-amino-3-methylbutyl]phosphonic acid

• ChemBase ID: 2127
• Molecular Formular: C5H14NO3P
• Molecular Mass: 167.143321
• Monoisotopic Mass: 167.07112994
• SMILES: CC(C)C[C@H](N)P(=O)(O)O
• Canonical SMILES: N[C@H](P(=O)(O)O)CC(C)C
• InChI: InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1
• InChIKey: HGCAUCAWEADMPM-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-amino-3-methylbutyl]phosphonic acid
• IUPAC Traditional name: @leucine phosphonic acid
• Synonyms: Leucine Phosphonic Acid

Database IDs

• PubChem SID: 160965581; 46505851
• PubChem CID: 445715

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.2424846
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.418934
• LogD (pH = 7.4): -1.9900827
• Log P: -1.403652
• Molar Refractivity: 38.8628 cm^3
• Polarizability: 15.736866 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.44
• LOG S: -0.7
• Solubility (Water): 3.31e+01 g/l

DETAILS

DrugBank - DB02386

Drug information: experimental