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

• ChemBase ID: 190081
• Molecular Formular: C23H24N4O6
• Molecular Mass: 452.45986
• Monoisotopic Mass: 452.16958451
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(CNC(=O)OCc1ccccc1)NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O6/c28-20(12-26-23(32)33-14-15-6-2-1-3-7-15)25-13-21(29)27-19(22(30)31)10-16-11-24-18-9-5-4-8-17(16)18/h1-9,11,19,24H,10,12-14H2,(H,25,28)(H,26,32)(H,27,29)(H,30,31)
• InChIKey: BAUFIASSRJGSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245991
• PubChem CID: 333225

CALCULATED PROPERTIES

• Acid pKa: 3.932292
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.4461644
• LogD (pH = 7.4): -2.0681899
• Log P: 1.1284214
• Molar Refractivity: 117.4898 cm^3
• Polarizability: 46.55486 Å^3
• Polar Surface Area: 149.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds