(2S)-2-[2-(5-bromo-1H-indol-1-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 221837
• Molecular Formular: C19H17BrN2O3
• Molecular Mass: 401.25388
• Monoisotopic Mass: 400.04225441
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)Br)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H17BrN2O3/c20-15-6-7-17-14(11-15)8-9-22(17)12-18(23)21-16(19(24)25)10-13-4-2-1-3-5-13/h1-9,11,16H,10,12H2,(H,21,23)(H,24,25)/t16-/m0/s1
• InChIKey: IANZKXBQDGFICS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-bromo-1H-indol-1-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-bromoindol-1-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164277747
• PubChem CID: 29148398

CALCULATED PROPERTIES

• Acid pKa: 4.000395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1531243
• LogD (pH = 7.4): 0.50338376
• Log P: 3.6622272
• Molar Refractivity: 97.665 cm^3
• Polarizability: 38.763554 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