(2S)-3-(1H-indol-3-yl)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]propanoic acid

• ChemBase ID: 221601
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O4/c1-29-16-6-7-20-14(10-16)8-9-25(20)13-21(26)24-19(22(27)28)11-15-12-23-18-5-3-2-4-17(15)18/h2-10,12,19,23H,11,13H2,1H3,(H,24,26)(H,27,28)/t19-/m0/s1
• InChIKey: FLSRXHAKOWBIRZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277511
• PubChem CID: 29147785

CALCULATED PROPERTIES

• Acid pKa: 4.036759
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3603417
• LogD (pH = 7.4): -0.30304244
• Log P: 2.8345652
• Molar Refractivity: 107.5919 cm^3
• Polarizability: 43.770645 Å^3
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds