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

• ChemBase ID: 223112
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n1(ccc2c1cccc2)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C15H18N2O3/c1-10(2)14(15(19)20)16-13(18)9-17-8-7-11-5-3-4-6-12(11)17/h3-8,10,14H,9H2,1-2H3,(H,16,18)(H,19,20)/t14-/m0/s1
• InChIKey: HJZVYBCKGQLUIT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279022
• PubChem CID: 45490703

CALCULATED PROPERTIES

• Acid pKa: 4.1673665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77502596
• LogD (pH = 7.4): -0.9307498
• Log P: 2.1246433
• Molar Refractivity: 74.4188 cm^3
• Polarizability: 30.134771 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds