2-[2-(2-acetamido-4-methylpentanamido)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 188973
• Molecular Formular: C21H28N4O5
• Molecular Mass: 416.47082
• Monoisotopic Mass: 416.20597002
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CNC(=O)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(C(=O)NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)C)C
• InChI: InChI=1S/C21H28N4O5/c1-12(2)8-17(24-13(3)26)20(28)23-11-19(27)25-18(21(29)30)9-14-10-22-16-7-5-4-6-15(14)16/h4-7,10,12,17-18,22H,8-9,11H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)
• InChIKey: VTHVJOWMQOAAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-acetamido-4-methylpentanamido)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[2-(2-acetamido-4-methylpentanamido)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164244883
• PubChem CID: 42648558

CALCULATED PROPERTIES

• Acid pKa: 3.8891346
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.0086424
• LogD (pH = 7.4): -2.6116443
• Log P: 0.60753155
• Molar Refractivity: 109.4211 cm^3
• Polarizability: 43.630493 Å^3
• Polar Surface Area: 140.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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