2-amino-6-phosphonohexanoic acid

• ChemBase ID: 190337
• Molecular Formular: C6H14NO5P
• Molecular Mass: 211.152821
• Monoisotopic Mass: 211.06095918
• SMILES: P(=O)(O)(O)CCCCC(C(=O)O)N
• Canonical SMILES: OC(=O)C(CCCCP(=O)(O)O)N
• InChI: InChI=1S/C6H14NO5P/c7-5(6(8)9)3-1-2-4-13(10,11)12/h5H,1-4,7H2,(H,8,9)(H2,10,11,12)
• InChIKey: QIOXWRQXHFVNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246247
• PubChem CID: 2927

CALCULATED PROPERTIES

• Acid pKa: 1.6901584
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.3963146
• LogD (pH = 7.4): -6.1370835
• Log P: -2.7879262
• Molar Refractivity: 45.1925 cm^3
• Polarizability: 18.25919 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds