methyl 2-[3-(2-methyl-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 822429
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H24N2O3S/c1-13-12-14-6-4-5-7-16(14)20(13)10-8-17(21)19-15(9-11-24-3)18(22)23-2/h4-7,12,15H,8-11H2,1-3H3,(H,19,21)
• InChIKey: ZSGZXDQYLAJLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(2-methyl-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-[3-(2-methylindol-1-yl)propanamido]-4-(methylsulfanyl)butanoate
• Synonyms: methyl 2-{[3-(2-methyl-1H-indol-1-yl)propanoyl]amino}-4-(methylthio)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.741626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4710445
• LogD (pH = 7.4): 2.4710429
• Log P: 2.4710448
• Molar Refractivity: 97.1301 cm^3
• Polarizability: 38.897274 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.45
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 9