(2S)-2-{[3-ethoxy-4-(prop-2-en-1-yloxy)phenyl]formamido}pentanedioic acid

• ChemBase ID: 327729
• Molecular Formular: C17H21NO7
• Molecular Mass: 351.35114
• Monoisotopic Mass: 351.13180202
• SMILES: C(=O)(N[C@H](C(=O)O)CCC(=O)O)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C17H21NO7/c1-3-9-25-13-7-5-11(10-14(13)24-4-2)16(21)18-12(17(22)23)6-8-15(19)20/h3,5,7,10,12H,1,4,6,8-9H2,2H3,(H,18,21)(H,19,20)(H,22,23)/t12-/m0/s1
• InChIKey: NHCYARIVWSERCL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-ethoxy-4-(prop-2-en-1-yloxy)phenyl]formamido}pentanedioic acid
• IUPAC Traditional name: (2S)-2-{[3-ethoxy-4-(prop-2-en-1-yloxy)phenyl]formamido}pentanedioic acid
• Synonyms: (2S)-2-{[4-(allyloxy)-3-ethoxybenzoyl]amino}pentanedioic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.858548
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.92561
• LogD (pH = 7.4): -5.3232255
• Log P: 1.5138743
• Molar Refractivity: 88.2397 cm^3
• Polarizability: 33.85155 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.48
• LOG S: -3.02
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 11