N-[(1S,2R)-1-carbamoyl-2-hydroxypropyl]-N'-(2,4-dimethylphenyl)propanediamide

• ChemBase ID: 679714
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: [C@@H](NC(=O)CC(=O)Nc1c(cc(cc1)C)C)(C(=O)N)[C@H](O)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C15H21N3O4/c1-8-4-5-11(9(2)6-8)17-12(20)7-13(21)18-14(10(3)19)15(16)22/h4-6,10,14,19H,7H2,1-3H3,(H2,16,22)(H,17,20)(H,18,21)/t10-,14+/m1/s1
• InChIKey: MTBIIFOERMCDJS-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-1-carbamoyl-2-hydroxypropyl]-N'-(2,4-dimethylphenyl)propanediamide
• IUPAC Traditional name: N-[(1S,2R)-1-carbamoyl-2-hydroxypropyl]-N'-(2,4-dimethylphenyl)propanediamide
• Synonyms: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-N'-(2,4-dimethylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.150002
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.15623076
• LogD (pH = 7.4): 0.15622394
• Log P: 0.15623085
• Molar Refractivity: 82.4296 cm^3
• Polarizability: 31.042446 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.61
• LOG S: -2.23
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 6