1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-5-tert-butyl-2-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 81730
• Molecular Formular: C18H30N2O4
• Molecular Mass: 338.4418
• Monoisotopic Mass: 338.22055745
• SMILES: n1(CCCNC(=O)OC(C)(C)C)c(cc(c1C)C(=O)O)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCn1c(C)c(cc1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H30N2O4/c1-12-13(15(21)22)11-14(17(2,3)4)20(12)10-8-9-19-16(23)24-18(5,6)7/h11H,8-10H2,1-7H3,(H,19,23)(H,21,22)
• InChIKey: DIOWQCJIBSMJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-5-tert-butyl-2-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-{3-[(tert-butoxycarbonyl)amino]propyl}-5-tert-butyl-2-methylpyrrole-3-carboxylic acid
• Synonyms: 1-(N-tert-Butoxycarbonylaminopropyl)-5-tert-butyl-2-methylpyrrole-3-carboxylic acid; 1-(3-Aminopropyl)-5-tert-butyl-2-methylpyrrole-3-carboxylic acid, N3-BOC protected

Database IDs

• MDL Number: MFCD01567234
• PubChem SID: 162068849
• PubChem CID: 2735637

CALCULATED PROPERTIES

• Acid pKa: 3.3888981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2558945
• LogD (pH = 7.4): -0.051614147
• Log P: 3.354081
• Molar Refractivity: 94.351 cm^3
• Polarizability: 36.073032 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: Irritant