4-{[1-({2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-4-(3-carboxy-2-acetamidopropanamido)butanoic acid

• ChemBase ID: 106012
• Molecular Formular: C30H37N5O13
• Molecular Mass: 675.64048
• Monoisotopic Mass: 675.23878627
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C)C(=O)NC(CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: OC(=O)CC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O
• InChI: InChI=1S/C30H37N5O13/c1-13(2)26(35-27(44)18(7-8-22(37)38)33-29(46)19(11-23(39)40)31-15(4)36)30(47)34-20(12-24(41)42)28(45)32-16-5-6-17-14(3)9-25(43)48-21(17)10-16/h5-6,9-10,13,18-20,26H,7-8,11-12H2,1-4H3,(H,31,36)(H,32,45)(H,33,46)(H,34,47)(H,35,44)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: ALZSTTDFHZHSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-({2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-4-(3-carboxy-2-acetamidopropanamido)butanoic acid
• IUPAC Traditional name: 4-{[1-({2-carboxy-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-4-(3-carboxy-2-acetamidopropanamido)butanoic acid
• Synonyms: CPP32/Apopain Substrate; Ac-DEVD-AMC; ICE SUBSTRATE

Database IDs

• PubChem SID: 162105358
• PubChem CID: 1992

CALCULATED PROPERTIES

• Acid pKa: 3.3991728
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -6.3623433
• LogD (pH = 7.4): -11.170207
• Log P: -1.5748907
• Molar Refractivity: 161.74 cm^3
• Polarizability: 62.393684 Å^3
• Polar Surface Area: 283.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: ≥97%

DETAILS

MP Biomedicals - 02195868

Ac-Asp-Glu-Val-Asp-AMC
Purity: >97%
Fluorometric substrate for CPP32/Apopain and related cysteine proteases.