benzyl N-[1-({1-[(3-diazo-2-oxopropyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-methylbutyl]carbamate

• ChemBase ID: 131923
• Molecular Formular: C22H31N5O5
• Molecular Mass: 445.51204
• Monoisotopic Mass: 445.23251912
• SMILES: CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc1ccccc1
• Canonical SMILES: [N-]=[N+]=CC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C22H31N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29)
• InChIKey: KRMMQWXJLDORCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-({1-[(3-diazo-2-oxopropyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-methylbutyl]carbamate
• IUPAC Traditional name: benzyl N-[1-({1-[(3-diazo-2-oxopropyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-methylbutyl]carbamate
• Synonyms: Z-Leu-Val-Gly diazomethyl ketone

Database IDs

• CAS Number: 119670-30-3
• MDL Number: MFCD00151629
• PubChem SID: 162226200
• PubChem CID: 71308492

CALCULATED PROPERTIES

• Acid pKa: 8.973974
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9946245
• LogD (pH = 7.4): 0.9920374
• Log P: 0.99465823
• Molar Refractivity: 116.0548 cm^3
• Polarizability: 45.536774 Å^3
• Polar Surface Area: 130.67 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - C9546

Biochem/physiol Actions
Antibiotic.