(2S)-3-methyl-2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)butanamide

• ChemBase ID: 766193
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C(=O)(N[C@H](C(=O)N)C(C)C)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C15H21N3O2/c1-4-9-17-12-8-6-5-7-11(12)15(20)18-13(10(2)3)14(16)19/h4-8,10,13,17H,1,9H2,2-3H3,(H2,16,19)(H,18,20)/t13-/m0/s1
• InChIKey: SHDZDJCUAZNGMQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)butanamide
• IUPAC Traditional name: (2S)-3-methyl-2-{[2-(prop-2-en-1-ylamino)phenyl]formamido}butanamide
• Synonyms: 2-(allylamino)-N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290134
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0283327
• LogD (pH = 7.4): 2.0288832
• Log P: 2.0288904
• Molar Refractivity: 80.7859 cm^3
• Polarizability: 30.001059 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.0
• LOG S: -2.91
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7