(4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate

• ChemBase ID: 3847
• Molecular Formular: C20H29BrN2O4
• Molecular Mass: 441.35926
• Monoisotopic Mass: 440.13106942
• SMILES: C(CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O)C
• Canonical SMILES: CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccc(cc1)Br)CC(C)C)C=O
• InChI: InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
• InChIKey: UEDKSAKLZBMNMA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate
• IUPAC Traditional name: (4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate
• Synonyms: N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide

Database IDs

• PubChem SID: 160967284; 46505737
• PubChem CID: 5288867

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.464479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3232865
• LogD (pH = 7.4): 4.3232837
• Log P: 4.323287
• Molar Refractivity: 107.5717 cm^3
• Polarizability: 42.096336 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -5.25
• Solubility (Water): 2.46e-03 g/l

DETAILS

DrugBank - DB04234

Drug information: experimental