methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 193843
• Molecular Formular: C23H28N2O6S
• Molecular Mass: 460.54322
• Monoisotopic Mass: 460.16680763
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccc(cc1)O)C(NC(=O)OCc1ccccc1)CCSC
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)OC)Cc1ccc(cc1)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H28N2O6S/c1-30-22(28)20(14-16-8-10-18(26)11-9-16)24-21(27)19(12-13-32-2)25-23(29)31-15-17-6-4-3-5-7-17/h3-11,19-20,26H,12-15H2,1-2H3,(H,24,27)(H,25,29)
• InChIKey: NYDSWXAFGJGWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164249753
• PubChem CID: 3453543

CALCULATED PROPERTIES

• Acid pKa: 9.50262
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.197421
• LogD (pH = 7.4): 3.1940694
• Log P: 3.197464
• Molar Refractivity: 121.9324 cm^3
• Polarizability: 47.7488 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds