2-(2-amino-3-phenylpropanamido)-3-methyl-N-(4-nitrophenyl)butanamide

• ChemBase ID: 132403
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: CC(C)C(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc1ccccc1)N
• Canonical SMILES: CC(C(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc1ccccc1)N)C
• InChI: InChI=1S/C20H24N4O4/c1-13(2)18(20(26)22-15-8-10-16(11-9-15)24(27)28)23-19(25)17(21)12-14-6-4-3-5-7-14/h3-11,13,17-18H,12,21H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: MFFZQZIWTDHXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-phenylpropanamido)-3-methyl-N-(4-nitrophenyl)butanamide
• IUPAC Traditional name: 2-(2-amino-3-phenylpropanamido)-3-methyl-N-(4-nitrophenyl)butanamide
• Synonyms: D-Phe-Val-p-nitroanilide

Database IDs

• CAS Number: 108321-89-7
• MDL Number: MFCD00056141
• PubChem SID: 162226680; 24898397
• PubChem CID: 4198037

CALCULATED PROPERTIES

• Acid pKa: 11.901101
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.65207666
• LogD (pH = 7.4): 2.3213737
• Log P: 2.8028774
• Molar Refractivity: 107.0113 cm^3
• Polarizability: 40.457695 Å^3
• Polar Surface Area: 130.04 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: -20°C