2-{[(3-amino-3-carboxypropyl)(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

• ChemBase ID: 214448
• Molecular Formular: C11H22NO6P
• Molecular Mass: 295.269241
• Monoisotopic Mass: 295.11847406
• SMILES: C(C(=O)O)(CP(=O)(CCC(C(=O)O)N)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)CP(=O)(CCC(C(=O)O)N)O)C
• InChI: InChI=1S/C11H22NO6P/c1-7(2)5-8(10(13)14)6-19(17,18)4-3-9(12)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: MVTVFTONAGBZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-amino-3-carboxypropyl)(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[3-amino-3-carboxypropyl(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164270358
• PubChem CID: 4967591

CALCULATED PROPERTIES

• Acid pKa: 1.635298
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -6.035994
• LogD (pH = 7.4): -8.332167
• Log P: -2.4410243
• Molar Refractivity: 68.6871 cm^3
• Polarizability: 27.474463 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds