tert-butyl (2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(2H5)phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 167998
• Molecular Formular: C24H36N2O5
• Molecular Mass: 432.55304
• Monoisotopic Mass: 432.26242226
• SMILES: c1cccc(c1)CC[C@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C24H36N2O5/c1-6-30-22(28)19(15-14-18-11-8-7-9-12-18)25-17(2)21(27)26-16-10-13-20(26)23(29)31-24(3,4)5/h7-9,11-12,17,19-20,25H,6,10,13-16H2,1-5H3/t17-,19-,20-/m0/s1
• InChIKey: COROOYFPXSPNBH-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(^2H₅)phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(^2H₅)phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylate
• Synonyms: Enalapril-d5 tert-Butyl Ester

Database IDs

• CAS Number: 1356837-84-7
• PubChem SID: 162262130
• PubChem CID: 45039128

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2683468
• LogD (pH = 7.4): 3.437567
• Log P: 3.440214
• Molar Refractivity: 118.1493 cm^3
• Polarizability: 47.042763 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Thick Oil

DETAILS

Toronto Research Chemicals - E555257

Enalapril-d5 derivative.