2-acetamido-4-methyl-N-{2-methyl-1-[(1-oxo-3-phenylpropan-2-yl)carbamoyl]propyl}pentanamide

• ChemBase ID: 131723
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C=O)NC(=O)C
• Canonical SMILES: O=CC(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H33N3O4/c1-14(2)11-19(23-16(5)27)21(28)25-20(15(3)4)22(29)24-18(13-26)12-17-9-7-6-8-10-17/h6-10,13-15,18-20H,11-12H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)
• InChIKey: AWIJCYLMKAQLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-methyl-N-{2-methyl-1-[(1-oxo-3-phenylpropan-2-yl)carbamoyl]propyl}pentanamide
• IUPAC Traditional name: 2-acetamido-4-methyl-N-{2-methyl-1-[(1-oxo-3-phenylpropan-2-yl)carbamoyl]propyl}pentanamide
• Synonyms: N-Acetyl-Leu-Val-Phe-al

Database IDs

• CAS Number: 160369-84-6
• MDL Number: MFCD00237497
• PubChem SID: 24890956; 162226000
• PubChem CID: 4616899

CALCULATED PROPERTIES

• Acid pKa: 12.331061
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8064126
• LogD (pH = 7.4): 1.8064083
• Log P: 1.8064128
• Molar Refractivity: 110.8987 cm^3
• Polarizability: 43.503548 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 11
• 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