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

• ChemBase ID: 225316
• Molecular Formular: C24H28N2O4S
• Molecular Mass: 440.55512
• Monoisotopic Mass: 440.17697839
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C24H28N2O4S/c1-29-24(28)21(12-15-31-2)25-23(27)11-14-26-13-10-19-8-9-20(16-22(19)26)30-17-18-6-4-3-5-7-18/h3-10,13,16,21H,11-12,14-15,17H2,1-2H3,(H,25,27)/t21-/m0/s1
• InChIKey: HHNSFSLMXTYHPB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281226
• PubChem CID: 56763530

CALCULATED PROPERTIES

• Acid pKa: 12.419854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8382852
• LogD (pH = 7.4): 3.8382816
• Log P: 3.8382852
• Molar Refractivity: 123.0562 cm^3
• Polarizability: 49.244816 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds