2-acetamido-2-[(1R)-1-(1H-indol-3-yl)ethyl]propanedioic acid

• ChemBase ID: 812747
• Molecular Formular: C15H16N2O5
• Molecular Mass: 304.29794
• Monoisotopic Mass: 304.10592162
• SMILES: C(=O)(C([C@H](C)c1c[nH]c2c1cccc2)(C(=O)O)NC(=O)C)O
• Canonical SMILES: CC(=O)NC([C@@H](c1c[nH]c2c1cccc2)C)(C(=O)O)C(=O)O
• InChI: InChI=1S/C15H16N2O5/c1-8(11-7-16-12-6-4-3-5-10(11)12)15(13(19)20,14(21)22)17-9(2)18/h3-8,16H,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t8-/m1/s1
• InChIKey: DKHZBZULMKCHSM-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-2-[(1R)-1-(1H-indol-3-yl)ethyl]propanedioic acid
• IUPAC Traditional name: 2-acetamido-2-[(1R)-1-(1H-indol-3-yl)ethyl]propanedioic acid
• Synonyms: A-ACETAMINO-A-CARBOXY-R-(3-INDOLE)-BUTYRIC ACID

Database IDs

• CAS Number: 408537-42-8

CALCULATED PROPERTIES

• Acid pKa: 2.474067
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8067394
• LogD (pH = 7.4): -3.7003915
• Log P: 1.2185161
• Molar Refractivity: 76.3177 cm^3
• Polarizability: 30.688816 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%