2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 188891
• Molecular Formular: C26H30N4O6
• Molecular Mass: 494.5396
• Monoisotopic Mass: 494.2165347
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CNC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H30N4O6/c1-16(2)23(30-26(35)36-15-17-8-4-3-5-9-17)24(32)28-14-22(31)29-21(25(33)34)12-18-13-27-20-11-7-6-10-19(18)20/h3-11,13,16,21,23,27H,12,14-15H2,1-2H3,(H,28,32)(H,29,31)(H,30,35)(H,33,34)
• InChIKey: QLXOMMQGDJICAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244801
• PubChem CID: 4435541

CALCULATED PROPERTIES

• Acid pKa: 3.8059165
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.88819957
• LogD (pH = 7.4): -0.6749768
• Log P: 2.5846808
• Molar Refractivity: 130.9793 cm^3
• Polarizability: 52.064133 Å^3
• Polar Surface Area: 149.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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