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76095-16-4 molecular structure
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(2R)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid; but-2-enedioic acid

ChemBase ID: 155575
Molecular Formular: C24H32N2O9
Molecular Mass: 492.51888
Monoisotopic Mass: 492.21078061
SMILES and InChIs

SMILES:
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O.C(=C\C(=O)O)/C(=O)O
Canonical SMILES:
OC(=O)/C=C/C(=O)O.CCOC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)C)CCc1ccccc1
InChI:
InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/t14-,16-,17+;/m0./s1
InChIKey:
OYFJQPXVCSSHAI-SZIOFJSKSA-N

Cite this record

CBID:155575 http://www.chembase.cn/molecule-155575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid; but-2-enedioic acid
IUPAC Traditional name
(2R)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid; butenedioic acid
Synonyms
(S)-N-[1-(Ethoxycarbonyl)-3-phenylpropyl]-Ala-Pro maleate salt
Enalapril maleate salt
CAS Number
76095-16-4
EC Number
278-375-7
MDL Number
MFCD00133304
PubChem SID
162249713
24894639
PubChem CID
71312158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E6888 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6713305  H Acceptors
H Donor LogD (pH = 5.5) 0.29928052 
LogD (pH = 7.4) -1.0552722  Log P 0.5877766 
Molar Refractivity 99.5746 cm3 Polarizability 39.423725 Å3
Polar Surface Area 95.94 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
methanol: ≥50 mg/mL, clear, colorless to yellow expand Show data source
Apperance
white to off-white powder expand Show data source
RTECS
TW3666000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C20H28N2O5 · C4H4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E6888 external link
Biochem/physiol Actions
A long-acting angiotensin-converting enzyme inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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