(2S)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 223398
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: c12ccn(c1cccc2OC)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2OC
• InChI: InChI=1S/C17H22N2O4S/c1-23-15-5-3-4-14-12(15)6-9-19(14)10-7-16(20)18-13(17(21)22)8-11-24-2/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: BAJRQYXVJJBOCV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[3-(4-methoxyindol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164279308
• PubChem CID: 49652196

CALCULATED PROPERTIES

• Acid pKa: 4.0002184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4586453
• LogD (pH = 7.4): -1.1910269
• Log P: 1.967918
• Molar Refractivity: 93.6745 cm^3
• Polarizability: 37.563374 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds