(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid

• ChemBase ID: 2637
• Molecular Formular: C10H21N2O7P
• Molecular Mass: 312.256701
• Monoisotopic Mass: 312.10863765
• SMILES: C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)O
• Canonical SMILES: OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)OP(=O)(O)O
• InChI: InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1
• InChIKey: UJJZZEABROBUCE-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid
• IUPAC Traditional name: (7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid
• Synonyms: Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid

Database IDs

• PubChem SID: 160966086; 46507124
• PubChem CID: 445026

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.093273
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.355836
• LogD (pH = 7.4): -5.289033
• Log P: -1.0098431
• Molar Refractivity: 68.7576 cm^3
• Polarizability: 27.602024 Å^3
• Polar Surface Area: 159.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.66
• LOG S: -2.45
• Solubility (Water): 1.12e+00 g/l

DETAILS

DrugBank - DB02927

Drug information: experimental