methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 188906
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: C(=O)(NC(C(=O)OC)Cc1c[nH]c2c1cccc2)C(NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H29N3O5/c1-16(2)22(28-25(31)33-15-17-9-5-4-6-10-17)23(29)27-21(24(30)32-3)13-18-14-26-20-12-8-7-11-19(18)20/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,29)(H,28,31)
• InChIKey: GMCXBLPYMWJNTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164244816
• PubChem CID: 3751293

CALCULATED PROPERTIES

• Acid pKa: 12.275449
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.835858
• LogD (pH = 7.4): 3.835853
• Log P: 3.835858
• Molar Refractivity: 122.9449 cm^3
• Polarizability: 49.24821 Å^3
• Polar Surface Area: 109.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds