tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamate

• ChemBase ID: 103073
• Molecular Formular: C33H43N7O8
• Molecular Mass: 665.73662
• Monoisotopic Mass: 665.31731137
• SMILES: Cc1cc(=O)oc2cc(NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12
• Canonical SMILES: OCC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H43N7O8/c1-19-15-27(42)47-26-17-21(12-13-22(19)26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36)
• InChIKey: JLKJMNJZJBEYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamate
• Synonyms: Boc-Phe-Ser-Arg-7-amido-4-methylcoumarin; Boc-Phe-Ser-Arg-AMC; N-α-t-BOC-L-PHE-L-SER-L-ARG-4-METHYLCOUMARYL-7-AMIDE

Database IDs

• CAS Number: 73554-90-2
• MDL Number: MFCD00038451
• PubChem SID: 24891907; 162089810
• PubChem CID: 4080853

CALCULATED PROPERTIES

• Acid pKa: 11.4476595
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -1.332036
• LogD (pH = 7.4): -1.3251739
• Log P: 0.34480786
• Molar Refractivity: 187.6035 cm^3
• Polarizability: 67.68003 Å^3
• Polar Surface Area: 234.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02150505

Fluorogenic substrate for trypsin