(2S)-2-[(2,3,5,6-tetramethylphenyl)formamido]propanamide

• ChemBase ID: 691946
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1c(c(cc(c1C)C)C)C)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C14H20N2O2/c1-7-6-8(2)10(4)12(9(7)3)14(18)16-11(5)13(15)17/h6,11H,1-5H3,(H2,15,17)(H,16,18)/t11-/m0/s1
• InChIKey: AJISTYNDSDJQCR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,3,5,6-tetramethylphenyl)formamido]propanamide
• IUPAC Traditional name: (2S)-2-[(2,3,5,6-tetramethylphenyl)formamido]propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 1.31
• LOG S: -2.13

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.656894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3410525
• LogD (pH = 7.4): 2.3410528
• Log P: 2.3410528
• Molar Refractivity: 72.5986 cm^3
• Polarizability: 26.953842 Å^3
• Polar Surface Area: 72.19 Å^2