(2R)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 221665
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O4/c1-26-16-7-8-17-15(13-16)9-11-22(17)12-10-18(23)21-19(20(24)25)14-5-3-2-4-6-14/h2-9,11,13,19H,10,12H2,1H3,(H,21,23)(H,24,25)/t19-/m1/s1
• InChIKey: CUNBYOKUEPYUCR-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[3-(5-methoxyindol-1-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164277575
• PubChem CID: 29147935

CALCULATED PROPERTIES

• Acid pKa: 3.8670638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0466985
• LogD (pH = 7.4): -0.5461416
• Log P: 2.6841547
• Molar Refractivity: 96.4498 cm^3
• Polarizability: 38.559578 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds