(2S)-2-{3-[6-(benzyloxy)-1H-indol-1-yl]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 223720
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C23H26N2O4S/c1-30-14-11-20(23(27)28)24-22(26)10-13-25-12-9-18-7-8-19(15-21(18)25)29-16-17-5-3-2-4-6-17/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,24,26)(H,27,28)/t20-/m0/s1
• InChIKey: MPPJPSAJSNNCAP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[6-(benzyloxy)-1H-indol-1-yl]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{3-[6-(benzyloxy)indol-1-yl]propanamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164279630
• PubChem CID: 49652440

CALCULATED PROPERTIES

• Acid pKa: 3.9574034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1419716
• LogD (pH = 7.4): 0.5094005
• Log P: 3.6923912
• Molar Refractivity: 118.2871 cm^3
• Polarizability: 47.145573 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds