N-{3-[(2R)-2-amino-3-methylbutanamido]phenyl}-2-methoxybenzamide

• ChemBase ID: 644806
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)[C@H](N)C(C)C)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)[C@@H](C(C)C)N
• InChI: InChI=1S/C19H23N3O3/c1-12(2)17(20)19(24)22-14-8-6-7-13(11-14)21-18(23)15-9-4-5-10-16(15)25-3/h4-12,17H,20H2,1-3H3,(H,21,23)(H,22,24)/t17-/m1/s1
• InChIKey: HTMURSXBIPHCEI-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2R)-2-amino-3-methylbutanamido]phenyl}-2-methoxybenzamide
• IUPAC Traditional name: N-{3-[(2R)-2-amino-3-methylbutanamido]phenyl}-2-methoxybenzamide
• Synonyms: N-(3-{[(2R)-2-amino-3-methylbutanoyl]amino}phenyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812678
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.04372546
• LogD (pH = 7.4): 1.6816844
• Log P: 2.6772993
• Molar Refractivity: 99.7669 cm^3
• Polarizability: 37.38451 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.13
• LOG S: -3.5
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6