(4E)-2-amino-6-phosphonohex-4-enoic acid

• ChemBase ID: 189647
• Molecular Formular: C6H12NO5P
• Molecular Mass: 209.136941
• Monoisotopic Mass: 209.04530912
• SMILES: P(=O)(O)(O)C/C=C/CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(C/C=C/CP(=O)(O)O)N
• InChI: InChI=1S/C6H12NO5P/c7-5(6(8)9)3-1-2-4-13(10,11)12/h1-2,5H,3-4,7H2,(H,8,9)(H2,10,11,12)/b2-1+
• InChIKey: YKHIIZXBBJACFR-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-amino-6-phosphonohex-4-enoic acid
• IUPAC Traditional name: (4E)-2-amino-6-phosphonohex-4-enoic acid

Database IDs

• PubChem SID: 164245557
• PubChem CID: 5919147

CALCULATED PROPERTIES

• Acid pKa: 1.6222625
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.605147
• LogD (pH = 7.4): -6.298329
• Log P: -2.936135
• Molar Refractivity: 46.1551 cm^3
• Polarizability: 18.003891 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds