[1-amino-4-acetamido-5-ethoxy-4-(ethoxycarbonyl)-5-oxo-1-phosphonopentyl]phosphonic acid

• ChemBase ID: 189799
• Molecular Formular: C12H24N2O11P2
• Molecular Mass: 434.273282
• Monoisotopic Mass: 434.08553286
• SMILES: C(P(=O)(O)O)(P(=O)(O)O)(CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C)N
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(NC(=O)C)CCC(P(=O)(O)O)(P(=O)(O)O)N
• InChI: InChI=1S/C12H24N2O11P2/c1-4-24-9(16)11(14-8(3)15,10(17)25-5-2)6-7-12(13,26(18,19)20)27(21,22)23/h4-7,13H2,1-3H3,(H,14,15)(H2,18,19,20)(H2,21,22,23)
• InChIKey: IBDYWGVABJKGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-4-acetamido-5-ethoxy-4-(ethoxycarbonyl)-5-oxo-1-phosphonopentyl]phosphonic acid
• IUPAC Traditional name: 1-amino-4-acetamido-5-ethoxy-4-(ethoxycarbonyl)-5-oxo-1-phosphonopentylphosphonic acid

Database IDs

• PubChem SID: 164245709
• PubChem CID: 3842910

CALCULATED PROPERTIES

• Acid pKa: -0.7485066
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -6.261673
• LogD (pH = 7.4): -7.479255
• Log P: -4.282793
• Molar Refractivity: 89.5399 cm^3
• Polarizability: 36.13044 Å^3
• Polar Surface Area: 222.78 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds