2-{2-[(2-hydroxybut-3-en-1-yl)amino]-3-methylbutanamido}-4-methyl-N-phenylpentanamide

• ChemBase ID: 170304
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N(C(=O)C(NC(=O)C(NCC(C=C)O)C(C)C)CC(C)C)c1ccccc1
• Canonical SMILES: C=CC(CNC(C(=O)NC(C(=O)Nc1ccccc1)CC(C)C)C(C)C)O
• InChI: InChI=1S/C21H33N3O3/c1-6-17(25)13-22-19(15(4)5)21(27)24-18(12-14(2)3)20(26)23-16-10-8-7-9-11-16/h6-11,14-15,17-19,22,25H,1,12-13H2,2-5H3,(H,23,26)(H,24,27)
• InChIKey: NFBUPCPRGWUWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-hydroxybut-3-en-1-yl)amino]-3-methylbutanamido}-4-methyl-N-phenylpentanamide
• IUPAC Traditional name: 2-{2-[(2-hydroxybut-3-en-1-yl)amino]-3-methylbutanamido}-4-methyl-N-phenylpentanamide
• Synonyms: (R,S)-N-1-(2-hydroxy-3-butenyl)-L-val-L-leu phenylamide; (R,S)-N-1-(2-Hydroxy-3-butenyl)-L-valinyl-L-leucinyl Anilide

Database IDs

• PubChem SID: 164226214
• PubChem CID: 45039417

CALCULATED PROPERTIES

• Acid pKa: 12.687168
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.18837465
• LogD (pH = 7.4): 1.8611485
• Log P: 2.9941723
• Molar Refractivity: 108.641 cm^3
• Polarizability: 42.261086 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethanol; Ethyl Acetate
• Apperance: Glass Solid