(2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-(2H5)phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 136053
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1
• InChI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
• InChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-(^2H₅)phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-(^2H₅)phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: Enalaprilat-(phenyl-d5); 依那普利拉-苯基-d5

Database IDs

• MDL Number: MFCD06656364
• PubChem SID: 162230324
• PubChem CID: 45039130

CALCULATED PROPERTIES

• Acid pKa: 3.132935
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2588751
• LogD (pH = 7.4): -4.0126777
• Log P: -1.0502586
• Molar Refractivity: 90.0569 cm^3
• Polarizability: 35.53164 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 353.34 by atom % calculation
• Empirical Formula (Hill Notation): C18D5H19N2O5

DETAILS

Sigma Aldrich - 616958

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.