tert-butyl N-(2-hydroxybut-3-en-1-yl)-N-(2-methyl-1-{[3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}propyl)carbamate

• ChemBase ID: 162591
• Molecular Formular: C26H41N3O5
• Molecular Mass: 475.62084
• Monoisotopic Mass: 475.30462143
• SMILES: N(C(=O)C(NC(=O)C(N(CC(C=C)O)C(=O)OC(C)(C)C)C(C)C)CC(C)C)c1ccccc1
• Canonical SMILES: C=CC(CN(C(C(=O)NC(C(=O)Nc1ccccc1)CC(C)C)C(C)C)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C26H41N3O5/c1-9-20(30)16-29(25(33)34-26(6,7)8)22(18(4)5)24(32)28-21(15-17(2)3)23(31)27-19-13-11-10-12-14-19/h9-14,17-18,20-22,30H,1,15-16H2,2-8H3,(H,27,31)(H,28,32)
• InChIKey: LYIPCWQYOCWNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-hydroxybut-3-en-1-yl)-N-(2-methyl-1-{[3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}propyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-hydroxybut-3-en-1-yl)-N-(2-methyl-1-{[3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}propyl)carbamate
• Synonyms: (R,S)-N-t-Boc-2-(2-hydroxy-3-butenyl)-L-val-L-leu phenylamide; (R,S)-N-t-Boc-alpha-(2-hydroxy-3-butenyl)-L-valinyl-L-leucinyl Anilide

Database IDs

• PubChem SID: 162256726
• PubChem CID: 45038403

CALCULATED PROPERTIES

• Acid pKa: 12.599507
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.277365
• LogD (pH = 7.4): 4.277363
• Log P: 4.277365
• Molar Refractivity: 133.6361 cm^3
• Polarizability: 51.854008 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: Waxy Solid