2-{4-[(tert-butoxy)carbonyl]-5-[(1H-indol-3-yl)methyl]-2-oxopiperazin-1-yl}acetic acid

• ChemBase ID: 802663
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: C1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CC(Cc2c[nH]c3c2cccc3)N(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-20(2,3)28-19(27)23-11-17(24)22(12-18(25)26)10-14(23)8-13-9-21-16-7-5-4-6-15(13)16/h4-7,9,14,21H,8,10-12H2,1-3H3,(H,25,26)
• InChIKey: UHHSZAYPFZUMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]-5-[(1H-indol-3-yl)methyl]-2-oxopiperazin-1-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)-5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: 4-CARBOXYMETHYL-2-(1H-INDOL-3-YLMETHYL)-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.586829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22123174
• LogD (pH = 7.4): -1.6607612
• Log P: 1.6868292
• Molar Refractivity: 101.6286 cm^3
• Polarizability: 40.540226 Å^3
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%