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

• ChemBase ID: 222898
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H20N2O4/c1-10(2)16(17(22)23)18-15(21)9-19-8-13(11(3)20)12-6-4-5-7-14(12)19/h4-8,10,16H,9H2,1-3H3,(H,18,21)(H,22,23)/t16-/m0/s1
• InChIKey: XOAJHMHNGXMKHX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278808
• PubChem CID: 45490554

CALCULATED PROPERTIES

• Acid pKa: 3.7894132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.030130327
• LogD (pH = 7.4): -1.5849215
• Log P: 1.6822909
• Molar Refractivity: 84.8216 cm^3
• Polarizability: 33.88391 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds