2-{[(aminomethyl)(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

• ChemBase ID: 214476
• Molecular Formular: C8H18NO4P
• Molecular Mass: 223.206581
• Monoisotopic Mass: 223.09734469
• SMILES: C(C(=O)O)(CP(=O)(CN)O)CC(C)C
• Canonical SMILES: NCP(=O)(CC(C(=O)O)CC(C)C)O
• InChI: InChI=1S/C8H18NO4P/c1-6(2)3-7(8(10)11)4-14(12,13)5-9/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: KOFLYAUGTQFODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(aminomethyl)(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[aminomethyl(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164270386
• PubChem CID: 4967663

CALCULATED PROPERTIES

• Acid pKa: -0.0028906206
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.822065
• LogD (pH = 7.4): -3.5988047
• Log P: -1.1677262
• Molar Refractivity: 52.8221 cm^3
• Polarizability: 21.344767 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds