(2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 221338
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-17-7-8-19-16(14-17)9-11-23(19)12-10-20(24)22-18(21(25)26)13-15-5-3-2-4-6-15/h2-9,11,14,18H,10,12-13H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1
• InChIKey: VYJZFCMHYYXRAU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(5-methoxyindol-1-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164277248
• PubChem CID: 29147110

CALCULATED PROPERTIES

• Acid pKa: 4.012921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4757353
• LogD (pH = 7.4): -0.1787958
• Log P: 2.972816
• Molar Refractivity: 101.2048 cm^3
• Polarizability: 40.4056 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds