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84324-12-9 molecular structure
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(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid

ChemBase ID: 168318
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
c1ccccc1CC[C@H](C(=O)OCC)N[C@@H](C)C(=O)O
Canonical SMILES:
CCOC(=O)[C@H](N[C@H](C(=O)O)C)CCc1ccccc1
InChI:
InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13+/m0/s1
InChIKey:
CEIWXEQZZZHLDM-WCQYABFASA-N

Cite this record

CBID:168318 http://www.chembase.cn/molecule-168318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid
IUPAC Traditional name
(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid
Synonyms
(αR)-α-[[(1S)-1-carboxyethyl]amino]benzenebutanoic Acid
N-[(R)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine
(-)-N-[1-(R)-Ethoxycarbonxyl-3-phenylpropyl]-L-alanine
CAS Number
84324-12-9
PubChem SID
162262450
PubChem CID
7157261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E891585 external link Add to cart
PubChem 7157261 external link
Data Source Data ID Price
TRC
E891585 external link Add to cart Please log in.
Data Source Data ID
PubChem 7157261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2602518  H Acceptors
H Donor LogD (pH = 5.5) 0.97740525 
LogD (pH = 7.4) -0.46684456  Log P 1.1734784 
Molar Refractivity 74.5881 cm3 Polarizability 29.715288 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
145-147°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E891585 external link
An intermediate in the synthesis of Ramipril.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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