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

• ChemBase ID: 811765
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1(CC(CC1)C(CC(=O)O)NCC(=O)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(C1CCN(C1)C(=O)OC(C)(C)C)NCC(=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O5/c1-20(2,3)27-19(26)22-10-9-15(13-22)16(11-18(24)25)21-12-17(23)14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3,(H,24,25)
• InChIKey: ZJEPKHPYWNILAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.0721903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6717769
• LogD (pH = 7.4): -0.7224244
• Log P: -0.672395
• Molar Refractivity: 100.319 cm^3
• Polarizability: 39.403435 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%