3-{2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetamido}propanoic acid

• ChemBase ID: 545823
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C)NCCC(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-9-6-10(2)15-12(7-9)11(3)16(20-15)17(24)19-8-13(21)18-5-4-14(22)23/h6-7,20H,4-5,8H2,1-3H3,(H,18,21)(H,19,24)(H,22,23)
• InChIKey: VLKZLTMFAIFFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetamido}propanoic acid
• Synonyms: N-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]glycyl-beta-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8460336
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.4414487
• LogD (pH = 7.4): -2.0243344
• Log P: 1.2163023
• Molar Refractivity: 89.7082 cm^3
• Polarizability: 34.607697 Å^3
• Polar Surface Area: 111.29 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: 2.18
• LOG S: -3.48
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 6