N-{2-[(2R)-2-amino-3-hydroxypropanamido]-4-methylphenyl}benzamide

• ChemBase ID: 475120
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C(=O)(Nc1c(NC(=O)c2ccccc2)ccc(c1)C)[C@H](N)CO
• Canonical SMILES: OC[C@H](C(=O)Nc1cc(C)ccc1NC(=O)c1ccccc1)N
• InChI: InChI=1S/C17H19N3O3/c1-11-7-8-14(15(9-11)20-17(23)13(18)10-21)19-16(22)12-5-3-2-4-6-12/h2-9,13,21H,10,18H2,1H3,(H,19,22)(H,20,23)/t13-/m1/s1
• InChIKey: KDKMCUUQRBUEPT-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R)-2-amino-3-hydroxypropanamido]-4-methylphenyl}benzamide
• IUPAC Traditional name: N-{2-[(2R)-2-amino-3-hydroxypropanamido]-4-methylphenyl}benzamide
• Synonyms: N-(2-{[(2R)-2-amino-3-hydroxypropanoyl]amino}-4-methylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.21722
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.7189997
• LogD (pH = 7.4): 0.94609773
• Log P: 1.4139868
• Molar Refractivity: 90.893 cm^3
• Polarizability: 33.57008 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.19
• LOG S: -2.96
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5