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

• ChemBase ID: 207783
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H19N3O5/c24-19(25)16(9-12-11-21-15-4-2-1-3-14(12)15)23-20(26)22-13-5-6-17-18(10-13)28-8-7-27-17/h1-6,10-11,16,21H,7-9H2,(H,24,25)(H2,22,23,26)/t16-/m0/s1
• InChIKey: GJSACNIIXRRSHE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263693
• PubChem CID: 1780852

CALCULATED PROPERTIES

• Log P: 2.4160552
• Molar Refractivity: 101.7358 cm^3
• Polarizability: 39.652447 Å^3
• Polar Surface Area: 112.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4691668
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.39475802
• LogD (pH = 7.4): -0.9683116

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds