(2S)-2-[2-(4-bromo-1H-indol-1-yl)acetamido]-3-methylbutanoic acid

• ChemBase ID: 223264
• Molecular Formular: C15H17BrN2O3
• Molecular Mass: 353.21108
• Monoisotopic Mass: 352.04225441
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Br)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C15H17BrN2O3/c1-9(2)14(15(20)21)17-13(19)8-18-7-6-10-11(16)4-3-5-12(10)18/h3-7,9,14H,8H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1
• InChIKey: AQNNILJCLSBCEE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(4-bromo-1H-indol-1-yl)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(4-bromoindol-1-yl)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164279174
• PubChem CID: 49652099

CALCULATED PROPERTIES

• Acid pKa: 3.3988483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8047208
• LogD (pH = 7.4): -0.5098111
• Log P: 2.8933961
• Molar Refractivity: 82.0416 cm^3
• Polarizability: 32.916096 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