(2S)-2,4-diamino-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)butanamide

• ChemBase ID: 522758
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)[C@@H](N)CCN
• Canonical SMILES: C=CCN(C(=O)[C@H](CCN)N)Cc1ccccc1C
• InChI: InChI=1S/C15H23N3O/c1-3-10-18(15(19)14(17)8-9-16)11-13-7-5-4-6-12(13)2/h3-7,14H,1,8-11,16-17H2,2H3/t14-/m0/s1
• InChIKey: DMBDLYMIDCCSTB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,4-diamino-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)butanamide
• IUPAC Traditional name: (2S)-2,4-diamino-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)butanamide
• Synonyms: (2S)-N-allyl-2,4-diamino-N-(2-methylbenzyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7952223
• LogD (pH = 7.4): -1.7184492
• Log P: 0.9370105
• Molar Refractivity: 78.996 cm^3
• Polarizability: 30.86004 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -1.71
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 7