(2S)-2-[(3,5-dimethyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 670521
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C16H20N2O3S/c1-9-4-5-12-11(8-9)10(2)14(17-12)15(19)18-13(16(20)21)6-7-22-3/h4-5,8,13,17H,6-7H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
• InChIKey: ORNMZOGXILKMHF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3,5-dimethyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(3,5-dimethyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: N-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-L-methionine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9751341
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2579724
• LogD (pH = 7.4): -0.38181582
• Log P: 2.791344
• Molar Refractivity: 88.7467 cm^3
• Polarizability: 34.674484 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.58
• LOG S: -4.59
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6