2-{[(tert-butoxy)carbonyl]amino}-3-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}propanoic acid

• ChemBase ID: 812234
• Molecular Formular: C17H30N2O6
• Molecular Mass: 358.4299
• Monoisotopic Mass: 358.21038669
• SMILES: N1(C(CCC1)CC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H30N2O6/c1-16(2,3)24-14(22)18-12(13(20)21)10-11-8-7-9-19(11)15(23)25-17(4,5)6/h11-12H,7-10H2,1-6H3,(H,18,22)(H,20,21)
• InChIKey: XNUHBMGSRSBJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-[1-(tert-butoxycarbonyl)pyrrolidin-2-yl]propanoic acid
• Synonyms: 2-(2-TERT-BUTOXYCARBONYLAMINO-2-CARBOXY-ETHYL)-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 4.0224595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.512961
• LogD (pH = 7.4): -1.1451544
• Log P: 2.000892
• Molar Refractivity: 90.4178 cm^3
• Polarizability: 35.74687 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%