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

• ChemBase ID: 213745
• Molecular Formular: C7H14NO6P
• Molecular Mass: 239.162921
• Monoisotopic Mass: 239.0558738
• SMILES: P(=O)(CC(C(=O)O)CCC(=O)O)(CN)O
• Canonical SMILES: NCP(=O)(CC(C(=O)O)CCC(=O)O)O
• InChI: InChI=1S/C7H14NO6P/c8-4-15(13,14)3-5(7(11)12)1-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: ZSUPTWOVEHNLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269655
• PubChem CID: 4868858

CALCULATED PROPERTIES

• Acid pKa: -0.0029297979
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.8974705
• LogD (pH = 7.4): -8.485298
• Log P: -2.7338035
• Molar Refractivity: 49.9389 cm^3
• Polarizability: 20.248096 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds