(2S)-3-(4-hydroxyphenyl)-2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanamide

• ChemBase ID: 555610
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H25N3O3/c1-12-4-5-13(2)21-20(12)17(14(3)24-21)11-19(27)25-18(22(23)28)10-15-6-8-16(26)9-7-15/h4-9,18,24,26H,10-11H2,1-3H3,(H2,23,28)(H,25,27)/t18-/m0/s1
• InChIKey: QVMLOLULSZCZER-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanamide
• Synonyms: N-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503718
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.945417
• LogD (pH = 7.4): 2.9420726
• Log P: 2.9454596
• Molar Refractivity: 109.4037 cm^3
• Polarizability: 42.641197 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.64
• LOG S: -3.64
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6