[(1R)-1-aminopentyl]phosphonic acid

• ChemBase ID: 1851
• Molecular Formular: C5H14NO3P
• Molecular Mass: 167.143321
• Monoisotopic Mass: 167.07112994
• SMILES: CCCC[C@H](N)P(=O)(O)O
• Canonical SMILES: CCCC[C@@H](P(=O)(O)O)N
• InChI: InChI=1S/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m1/s1
• InChIKey: NXTPDFMZKSLVRK-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-aminopentyl]phosphonic acid
• IUPAC Traditional name: @norleucine phosphonate
• Synonyms: Norleucine Phosphonate

Database IDs

• PubChem SID: 160965306; 46507940
• PubChem CID: 444720

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.24231426
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3066189
• LogD (pH = 7.4): -1.8776349
• Log P: -1.2913436
• Molar Refractivity: 38.9152 cm^3
• Polarizability: 15.736866 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.31
• LOG S: -0.72
• Solubility (Water): 3.17e+01 g/l

DETAILS

DrugBank - DB02088

Drug information: experimental