2-[2-(2-aminopropanamido)propanamido]-N-(4-nitrophenyl)-3-phenylpropanamide

• ChemBase ID: 133167
• Molecular Formular: C21H25N5O5
• Molecular Mass: 427.4537
• Monoisotopic Mass: 427.18556893
• SMILES: CC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: CC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)NC(=O)C(N)C
• InChI: InChI=1S/C21H25N5O5/c1-13(22)19(27)23-14(2)20(28)25-18(12-15-6-4-3-5-7-15)21(29)24-16-8-10-17(11-9-16)26(30)31/h3-11,13-14,18H,12,22H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)
• InChIKey: RMYMOVDNWWDGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminopropanamido)propanamido]-N-(4-nitrophenyl)-3-phenylpropanamide
• IUPAC Traditional name: 2-[2-(2-aminopropanamido)propanamido]-N-(4-nitrophenyl)-3-phenylpropanamide
• Synonyms: Ala-Ala-Phe p-nitroanilide

Database IDs

• CAS Number: 61043-41-2
• MDL Number: MFCD00057666
• PubChem SID: 24891399; 162227444
• PubChem CID: 4304044

CALCULATED PROPERTIES

• Acid pKa: 11.704023
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0768975
• LogD (pH = 7.4): 0.611977
• Log P: 1.3788631
• Molar Refractivity: 115.3131 cm^3
• Polarizability: 43.546215 Å^3
• Polar Surface Area: 159.14 Å^2
• Rotatable Bonds: 9
• 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: -20°C

DETAILS

Sigma Aldrich - A9148

Application
Substrate for chymotrypsin and tripeptidyl peptidase I.