(2S)-2-[2-(4-methoxy-1H-indol-1-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 223974
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O4/c1-26-18-9-5-8-17-15(18)10-11-22(17)13-19(23)21-16(20(24)25)12-14-6-3-2-4-7-14/h2-11,16H,12-13H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1
• InChIKey: LISDCLCHWXFYID-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(4-methoxy-1H-indol-1-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(4-methoxyindol-1-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164279884
• PubChem CID: 49652633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0813575
• LogD (pH = 7.4): -0.503167
• Log P: 2.7358034
• Molar Refractivity: 96.5054 cm^3
• Polarizability: 38.566883 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.8494558

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds