3-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 103536
• Molecular Formular: C25H30N4O8
• Molecular Mass: 514.5277
• Monoisotopic Mass: 514.20636394
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2
• Canonical SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C)C)CCC(=O)O
• InChI: InChI=1S/C25H30N4O8/c1-13-11-22(33)37-19-12-16(6-7-17(13)19)28-23(34)14(2)27-24(35)18-5-4-10-29(18)25(36)15(3)26-20(30)8-9-21(31)32/h6-7,11-12,14-15,18H,4-5,8-10H2,1-3H3,(H,26,30)(H,27,35)(H,28,34)(H,31,32)/t14-,15-,18-/m0/s1
• InChIKey: DGZBPMOSFAFFND-MPGHIAIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}propanoic acid
• Synonyms: N-SUCCINYL-L-ALANYL-L-PROLYL-L-ALANINE-4-METHYLCOUMARYL-7-AMIDE

Database IDs

• CAS Number: 88467-44-1
• PubChem SID: 162103010
• PubChem CID: 41300168

CALCULATED PROPERTIES

• Acid pKa: 4.063712
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.6399819
• LogD (pH = 7.4): -3.3129687
• Log P: -0.19156408
• Molar Refractivity: 131.1682 cm^3
• Polarizability: 49.95061 Å^3
• Polar Surface Area: 171.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02152082

Specific fluorogenic substrate for Elastase.