3-methoxy-2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid

• ChemBase ID: 767708
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(C(=O)O)COC
• Canonical SMILES: COCC(C(=O)O)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C17H22N2O4/c1-9-5-6-10(2)16-15(9)12(11(3)18-16)7-14(20)19-13(8-23-4)17(21)22/h5-6,13,18H,7-8H2,1-4H3,(H,19,20)(H,21,22)
• InChIKey: GOOJOUQMOPHBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-methoxy-2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid
• Synonyms: O-methyl-N-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]serine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.978468
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4656925
• LogD (pH = 7.4): -1.1754323
• Log P: 1.9958577
• Molar Refractivity: 87.2765 cm^3
• Polarizability: 34.27952 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.3
• LOG S: -3.49
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6