(2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 221705
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1ccc2c1ccc(c2)OC
• InChI: InChI=1S/C17H22N2O4S/c1-23-13-3-4-15-12(11-13)5-8-19(15)9-6-16(20)18-14(17(21)22)7-10-24-2/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,18,20)(H,21,22)/t14-/m0/s1
• InChIKey: FPNFDBMMSHOFFG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[3-(5-methoxyindol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164277615
• PubChem CID: 29148032

CALCULATED PROPERTIES

• Acid pKa: 3.9969223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4554803
• LogD (pH = 7.4): -1.1929148
• Log P: 1.967918
• Molar Refractivity: 93.6745 cm^3
• Polarizability: 37.559547 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