methyl (2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 196985
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1cc2c(OCCO2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H21N3O5/c1-27-20(25)17(10-13-12-22-16-5-3-2-4-15(13)16)24-21(26)23-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,11-12,17,22H,8-10H2,1H3,(H2,23,24,26)/t17-/m0/s1
• InChIKey: WZJJKUFFNLDKBI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164252895
• PubChem CID: 1750069

CALCULATED PROPERTIES

• Acid pKa: 13.631605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5619493
• LogD (pH = 7.4): 2.561949
• Log P: 2.5619493
• Molar Refractivity: 106.5049 cm^3
• Polarizability: 41.740425 Å^3
• Polar Surface Area: 101.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds