benzyl N-({[({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate

• ChemBase ID: 133474
• Molecular Formular: C24H29N5O7
• Molecular Mass: 499.51636
• Monoisotopic Mass: 499.20669829
• SMILES: CC(C)CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: CC(CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H29N5O7/c1-16(2)12-20(23(32)27-18-8-10-19(11-9-18)29(34)35)28-22(31)14-25-21(30)13-26-24(33)36-15-17-6-4-3-5-7-17/h3-11,16,20H,12-15H2,1-2H3,(H,25,30)(H,26,33)(H,27,32)(H,28,31)
• InChIKey: IHRYETONKBXGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-({[({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate
• IUPAC Traditional name: benzyl N-({[({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate
• Synonyms: Z-Gly-Gly-Leu p-nitroanilide

Database IDs

• CAS Number: 53046-98-3
• MDL Number: MFCD00038383
• PubChem SID: 162227751; 24892559
• PubChem CID: 3381652

CALCULATED PROPERTIES

• Acid pKa: 11.644478
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.001729
• LogD (pH = 7.4): 2.0017073
• Log P: 2.0017292
• Molar Refractivity: 131.0599 cm^3
• Polarizability: 49.509155 Å^3
• Polar Surface Area: 171.45 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - C3022

Substrates
A sensitive chromogenic substrate for subtilisins and neutral endopeptidases.