({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid

• ChemBase ID: 2368
• Molecular Formular: C9H12NO5P
• Molecular Mass: 245.169041
• Monoisotopic Mass: 245.04530912
• SMILES: c1(ccccc1)COC(=O)NCP(=O)(O)O
• Canonical SMILES: O=C(NCP(=O)(O)O)OCc1ccccc1
• InChI: InChI=1S/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)
• InChIKey: WUNKRZNFNIYEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid
• IUPAC Traditional name: C9H12NO5P
• Synonyms: [[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate

Database IDs

• PubChem SID: 160965819; 46506206
• PubChem CID: 1950

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5534099
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8137271
• LogD (pH = 7.4): -1.9047861
• Log P: 0.4834686
• Molar Refractivity: 56.1755 cm^3
• Polarizability: 22.095064 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.05
• LOG S: -1.93
• Solubility (Water): 2.87e+00 g/l

DETAILS

DrugBank - DB02642

Drug information: experimental