(2S)-2-[3-(6-bromo-1H-indol-1-yl)propanamido]-4-methylpentanoic acid

• ChemBase ID: 223138
• Molecular Formular: C17H21BrN2O3
• Molecular Mass: 381.26424
• Monoisotopic Mass: 380.07355454
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cc(Br)cc2)C
• InChI: InChI=1S/C17H21BrN2O3/c1-11(2)9-14(17(22)23)19-16(21)6-8-20-7-5-12-3-4-13(18)10-15(12)20/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
• InChIKey: PSMTZSNYYXCXJS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(6-bromo-1H-indol-1-yl)propanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[3-(6-bromoindol-1-yl)propanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164279048
• PubChem CID: 45490721

CALCULATED PROPERTIES

• Acid pKa: 4.1032495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.086381
• LogD (pH = 7.4): 0.40013036
• Log P: 3.4970238
• Molar Refractivity: 91.419 cm^3
• Polarizability: 36.565945 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds