(3S)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

• ChemBase ID: 2484
• Molecular Formular: C18H18N3O3+
• Molecular Mass: 324.35382
• Monoisotopic Mass: 324.13481645
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)C[N+]#N)Cc1ccccc1
• Canonical SMILES: N#[N+]CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m0/s1
• InChIKey: VLIGBVLLNSWVMI-INIZCTEOSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium
• IUPAC Traditional name: (3S)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium
• Synonyms: (3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium

Database IDs

• PubChem SID: 46508107; 160965934
• PubChem CID: 17754225

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7262416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5909688
• LogD (pH = 7.4): 3.426097
• Log P: 3.5935354
• Molar Refractivity: 109.7148 cm^3
• Polarizability: 34.353714 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.46
• LOG S: -4.54
• Solubility (Water): 1.03e-02 g/l

DETAILS

DrugBank - DB02766

Drug information: experimental