(2S)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 224080
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cccc2c1n(CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc2
• InChI: InChI=1S/C21H22N2O4/c1-27-18-9-5-8-16-10-12-23(20(16)18)13-11-19(24)22-17(21(25)26)14-15-6-3-2-4-7-15/h2-10,12,17H,11,13-14H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: MJDHJHINLBEOML-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-methoxyindol-1-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164279990
• PubChem CID: 49652716

CALCULATED PROPERTIES

• Acid pKa: 3.8597722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3283247
• LogD (pH = 7.4): -0.26109368
• Log P: 2.972816
• Molar Refractivity: 101.2048 cm^3
• Polarizability: 40.411877 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