2-amino-8-phosphonooctanoic acid

• ChemBase ID: 189951
• Molecular Formular: C8H18NO5P
• Molecular Mass: 239.205981
• Monoisotopic Mass: 239.09225931
• SMILES: P(=O)(O)(O)CCCCCCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CCCCCCP(=O)(O)O
• InChI: InChI=1S/C8H18NO5P/c9-7(8(10)11)5-3-1-2-4-6-15(12,13)14/h7H,1-6,9H2,(H,10,11)(H2,12,13,14)
• InChIKey: KGGCRFYWXLVUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-phosphonooctanoic acid
• IUPAC Traditional name: 2-amino-8-phosphonooctanoic acid

Database IDs

• PubChem SID: 164245861
• PubChem CID: 3123

CALCULATED PROPERTIES

• Acid pKa: 1.684994
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.5230594
• LogD (pH = 7.4): -5.289443
• Log P: -1.9441385
• Molar Refractivity: 54.3945 cm^3
• Polarizability: 21.870844 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds