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

• ChemBase ID: 223110
• Molecular Formular: C20H19BrN2O3
• Molecular Mass: 415.28046
• Monoisotopic Mass: 414.05790448
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C20H19BrN2O3/c21-16-7-6-15-8-10-23(18(15)13-16)11-9-19(24)22-17(20(25)26)12-14-4-2-1-3-5-14/h1-8,10,13,17H,9,11-12H2,(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: CRUFPYGTYWRPMU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279020
• PubChem CID: 45490701

CALCULATED PROPERTIES

• Acid pKa: 4.008028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.397464
• LogD (pH = 7.4): 0.74479336
• Log P: 3.89924
• Molar Refractivity: 102.3644 cm^3
• Polarizability: 40.595932 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