4-(benzylsulfanyl)-3-[2-(2-{[(tert-butoxy)carbonyl]amino}propanamido)propanamido]-4-oxobutanoic acid

• ChemBase ID: 105634
• Molecular Formular: C22H31N3O7S
• Molecular Mass: 481.56244
• Monoisotopic Mass: 481.18827135
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)SCc1ccccc1
• Canonical SMILES: OC(=O)CC(C(=O)SCc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C22H31N3O7S/c1-13(23-18(28)14(2)24-21(31)32-22(3,4)5)19(29)25-16(11-17(26)27)20(30)33-12-15-9-7-6-8-10-15/h6-10,13-14,16H,11-12H2,1-5H3,(H,23,28)(H,24,31)(H,25,29)(H,26,27)
• InChIKey: FASYOWNBLQCNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylsulfanyl)-3-[2-(2-{[(tert-butoxy)carbonyl]amino}propanamido)propanamido]-4-oxobutanoic acid
• IUPAC Traditional name: 4-(benzylsulfanyl)-3-(2-{2-[(tert-butoxycarbonyl)amino]propanamido}propanamido)-4-oxobutanoic acid
• Synonyms: GRANZYME B SUBSTRATE

Database IDs

• PubChem SID: 162105905
• PubChem CID: 44134749

CALCULATED PROPERTIES

• Acid pKa: 3.9972324
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.20761576
• LogD (pH = 7.4): -1.4409124
• Log P: 1.7197549
• Molar Refractivity: 121.7271 cm^3
• Polarizability: 47.921444 Å^3
• Polar Surface Area: 150.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate

DETAILS

MP Biomedicals - 02193608

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