2-amino-7-phosphonooctanedioic acid

• ChemBase ID: 189527
• Molecular Formular: C8H16NO7P
• Molecular Mass: 269.188901
• Monoisotopic Mass: 269.06643849
• SMILES: P(=O)(C(C(=O)O)CCCCC(C(=O)O)N)(O)O
• Canonical SMILES: OC(=O)C(CCCCC(P(=O)(O)O)C(=O)O)N
• InChI: InChI=1S/C8H16NO7P/c9-5(7(10)11)3-1-2-4-6(8(12)13)17(14,15)16/h5-6H,1-4,9H2,(H,10,11)(H,12,13)(H2,14,15,16)
• InChIKey: MBNZSMCURPDTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-phosphonooctanedioic acid
• IUPAC Traditional name: 2-amino-7-phosphonooctanedioic acid

Database IDs

• PubChem SID: 164245437
• PubChem CID: 3298152

CALCULATED PROPERTIES

• Acid pKa: 1.4475793
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.6605873
• LogD (pH = 7.4): -8.934484
• Log P: -2.6503718
• Molar Refractivity: 55.871 cm^3
• Polarizability: 22.60335 Å^3
• Polar Surface Area: 158.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds