2-methylpropan-2-aminium (2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate

• ChemBase ID: 179707
• Molecular Formular: C21H39N3O5
• Molecular Mass: 413.55146
• Monoisotopic Mass: 413.28897136
• SMILES: N1([C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)[O-])C(=O)[C@@H](N[C@H](C(=O)O)CCC)C.[NH3+]C(C)(C)C
• Canonical SMILES: CC([NH3+])(C)C.CCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])C
• InChI: InChI=1S/C17H28N2O5.C4H11N/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24;1-4(2,3)5/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24);5H2,1-3H3/t10-,11-,12-,13-,14-;/m0./s1
• InChIKey: DVMWWBTZWITWOX-BABXMESMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropan-2-aminium (2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: 2-methylpropan-2-aminium (2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate
• Synonyms: Coversil; Electan; Procaptan; Perindopril tert-Butylamine salt

Database IDs

• CAS Number: 107133-36-8
• PubChem SID: 164235617
• PubChem CID: 17571789

CALCULATED PROPERTIES

• Acid pKa: 3.076256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2150965
• LogD (pH = 7.4): -3.8784485
• Log P: -0.8543393
• Molar Refractivity: 97.0122 cm^3
• Polarizability: 34.313084 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: ACE inhibitor

Product Information

• Salt Data: tert-Butylamine
• Application(s): Antihypertensive agent

REFERENCES

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