(4E)-2-amino-5-phosphonopent-4-enoic acid

• ChemBase ID: 189778
• Molecular Formular: C5H10NO5P
• Molecular Mass: 195.110361
• Monoisotopic Mass: 195.02965906
• SMILES: P(=O)(/C=C/CC(C(=O)O)N)(O)O
• Canonical SMILES: OC(=O)C(C/C=C/P(=O)(O)O)N
• InChI: InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1,3-4H,2,6H2,(H,7,8)(H2,9,10,11)/b3-1+
• InChIKey: QHTABWCNPABQCM-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-amino-5-phosphonopent-4-enoic acid
• IUPAC Traditional name: (4E)-2-amino-5-phosphonopent-4-enoic acid

Database IDs

• PubChem SID: 164245688
• PubChem CID: 5882143

CALCULATED PROPERTIES

• Acid pKa: 2.131446
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.6026382
• LogD (pH = 7.4): -6.464291
• Log P: -4.036848
• Molar Refractivity: 41.0256 cm^3
• Polarizability: 16.206598 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds