tert-butyl N-(1-{2-[(1-{[(4-chlorophenyl)methyl]sulfanyl}-1-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl}-1-oxopropan-2-yl)carbamate

• ChemBase ID: 155333
• Molecular Formular: C25H36ClN3O5S
• Molecular Mass: 526.08844
• Monoisotopic Mass: 525.20641995
• SMILES: CCCC(C(=O)SCc1ccc(cc1)Cl)NC(=O)C1CCCN1C(=O)C(C)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCC(C(=O)SCc1ccc(cc1)Cl)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H36ClN3O5S/c1-6-8-19(23(32)35-15-17-10-12-18(26)13-11-17)28-21(30)20-9-7-14-29(20)22(31)16(2)27-24(33)34-25(3,4)5/h10-13,16,19-20H,6-9,14-15H2,1-5H3,(H,27,33)(H,28,30)
• InChIKey: ILVSMEXNXGFDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-{2-[(1-{[(4-chlorophenyl)methyl]sulfanyl}-1-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl}-1-oxopropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-{2-[(1-{[(4-chlorophenyl)methyl]sulfanyl}-1-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl}-1-oxopropan-2-yl)carbamate
• Synonyms: Boc-Ala-Pro-Nva p-chlorothiobenzyl ester

Database IDs

• CAS Number: 90171-50-9
• MDL Number: MFCD00063386
• PubChem SID: 162249471; 24891625
• PubChem CID: 5163191

CALCULATED PROPERTIES

• Acid pKa: 11.717358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.205368
• LogD (pH = 7.4): 4.2053494
• Log P: 4.205368
• Molar Refractivity: 137.3106 cm^3
• Polarizability: 54.01064 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

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

Product Information

• Empirical Formula (Hill Notation): C25H36ClN3O5S

DETAILS

Sigma Aldrich - B2017

Substrates
Leucocyte elastase substrate