2-amino-2-methyl-6-phosphonohexanoic acid

• ChemBase ID: 189808
• Molecular Formular: C7H16NO5P
• Molecular Mass: 225.179401
• Monoisotopic Mass: 225.07660925
• SMILES: P(=O)(O)(O)CCCCC(C(=O)O)(N)C
• Canonical SMILES: OC(=O)C(CCCCP(=O)(O)O)(N)C
• InChI: InChI=1S/C7H16NO5P/c1-7(8,6(9)10)4-2-3-5-14(11,12)13/h2-5,8H2,1H3,(H,9,10)(H2,11,12,13)
• InChIKey: WQXASEIMOZNGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-6-phosphonohexanoic acid
• IUPAC Traditional name: 2-amino-2-methyl-6-phosphonohexanoic acid

Database IDs

• PubChem SID: 164245718
• PubChem CID: 3738968

CALCULATED PROPERTIES

• Acid pKa: 1.6987199
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.104895
• LogD (pH = 7.4): -5.8665733
• Log P: -2.5102704
• Molar Refractivity: 49.9058 cm^3
• Polarizability: 20.06227 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds