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

• ChemBase ID: 223763
• Molecular Formular: C17H21BrN2O3
• Molecular Mass: 381.26424
• Monoisotopic Mass: 380.07355454
• SMILES: c12ccn(c1cccc2Br)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2Br)C
• InChI: InChI=1S/C17H21BrN2O3/c1-11(2)10-14(17(22)23)19-16(21)7-9-20-8-6-12-13(18)4-3-5-15(12)20/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
• InChIKey: VWIBIQIMAOQNQH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279673
• PubChem CID: 49652471

CALCULATED PROPERTIES

• Acid pKa: 4.1225324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1047666
• LogD (pH = 7.4): 0.41238448
• Log P: 3.4970238
• Molar Refractivity: 91.419 cm^3
• Polarizability: 36.56949 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