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

• ChemBase ID: 468008
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CNC(=O)c1[nH]c2c(c1C)cc(cc2)C)NCCC(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-9-3-4-12-11(7-9)10(2)15(19-12)16(23)18-8-13(20)17-6-5-14(21)22/h3-4,7,19H,5-6,8H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)
• InChIKey: UQDSLMKFFLGDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8226564
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.97743714
• LogD (pH = 7.4): -2.5489514
• Log P: 0.70288086
• Molar Refractivity: 84.667 cm^3
• Polarizability: 32.84739 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: 1.72
• LOG S: -2.98
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 6