ethyl (2S)-2-[4-(4-ethoxy-3-methylphenyl)butanamido]propanoate

• ChemBase ID: 861688
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)([C@@H](NC(=O)CCCc1cc(c(cc1)OCC)C)C)OCC
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)CCCc1ccc(c(c1)C)OCC)C
• InChI: InChI=1S/C18H27NO4/c1-5-22-16-11-10-15(12-13(16)3)8-7-9-17(20)19-14(4)18(21)23-6-2/h10-12,14H,5-9H2,1-4H3,(H,19,20)/t14-/m0/s1
• InChIKey: BUKDBVVKSANRST-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-[4-(4-ethoxy-3-methylphenyl)butanamido]propanoate
• IUPAC Traditional name: ethyl (2S)-2-[4-(4-ethoxy-3-methylphenyl)butanamido]propanoate
• Synonyms: ethyl (2S)-2-{[4-(4-ethoxy-3-methylphenyl)butanoyl]amino}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.46834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1788723
• LogD (pH = 7.4): 3.1788692
• Log P: 3.1788726
• Molar Refractivity: 89.6357 cm^3
• Polarizability: 35.003273 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.7
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10