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

• ChemBase ID: 223724
• Molecular Formular: C16H19BrN2O3
• Molecular Mass: 367.23766
• Monoisotopic Mass: 366.05790448
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cn1ccc2c1cccc2Br)C
• InChI: InChI=1S/C16H19BrN2O3/c1-10(2)8-13(16(21)22)18-15(20)9-19-7-6-11-12(17)4-3-5-14(11)19/h3-7,10,13H,8-9H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: XETTZOKRVMEQOQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279634
• PubChem CID: 49652443

CALCULATED PROPERTIES

• Acid pKa: 3.4695284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2390612
• LogD (pH = 7.4): -0.12425308
• Log P: 3.260011
• Molar Refractivity: 86.7196 cm^3
• Polarizability: 34.741726 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds