2-[2-(2-aminopropanamido)propanamido]-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide

• ChemBase ID: 155505
• Molecular Formular: C25H28N4O5
• Molecular Mass: 464.51362
• Monoisotopic Mass: 464.20597002
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O5/c1-14-11-22(30)34-21-13-18(9-10-19(14)21)28-25(33)20(12-17-7-5-4-6-8-17)29-24(32)16(3)27-23(31)15(2)26/h4-11,13,15-16,20H,12,26H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)
• InChIKey: FVRLYIFIDKXFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminopropanamido)propanamido]-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide
• IUPAC Traditional name: 2-[2-(2-aminopropanamido)propanamido]-N-(4-methyl-2-oxochromen-7-yl)-3-phenylpropanamide
• Synonyms: Ala-Ala-Phe-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 62037-41-6
• MDL Number: MFCD00070149
• PubChem SID: 162249643; 24890766
• PubChem CID: 4565201

CALCULATED PROPERTIES

• Acid pKa: 11.894418
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.9073784
• LogD (pH = 7.4): 0.78150433
• Log P: 1.5483874
• Molar Refractivity: 127.761 cm^3
• Polarizability: 48.86564 Å^3
• Polar Surface Area: 139.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C25H28N4O5

DETAILS

Sigma Aldrich - A3401

Substrates
Substrate for chymotrypsin and tripeptidyl peptidaseII.