(2S)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 223999
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1ccc2c1c(OC)ccc2
• InChI: InChI=1S/C17H22N2O4S/c1-23-14-5-3-4-12-6-9-19(16(12)14)10-7-15(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: CGMQPBMOKKBBSC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-methoxyindol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164279909
• PubChem CID: 49652653

CALCULATED PROPERTIES

• Acid pKa: 3.8301926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29487675
• LogD (pH = 7.4): -1.2803386
• Log P: 1.967918
• Molar Refractivity: 93.6745 cm^3
• Polarizability: 37.565727 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