(2S)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]propanoic acid

• ChemBase ID: 222903
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C15H16N2O4/c1-9(15(20)21)16-14(19)8-17-7-12(10(2)18)11-5-3-4-6-13(11)17/h3-7,9H,8H2,1-2H3,(H,16,19)(H,20,21)/t9-/m0/s1
• InChIKey: ISIYMUVSYIQLHD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(3-acetylindol-1-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164278813
• PubChem CID: 45490557

CALCULATED PROPERTIES

• Acid pKa: 3.6706536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0323591
• LogD (pH = 7.4): -2.5222633
• Log P: 0.7947957
• Molar Refractivity: 75.826 cm^3
• Polarizability: 30.207266 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds