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460720-14-3 molecular structure
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(2S)-2-{[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino}propanoic acid

ChemBase ID: 163730
Molecular Formular: C15H27NO4
Molecular Mass: 285.37918
Monoisotopic Mass: 285.19400835
SMILES and InChIs

SMILES:
C1CCCC(C1)CC[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/C15H27NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
InChIKey:
SSKKXRIKYHEFTJ-AAEUAGOBSA-N

Cite this record

CBID:163730 http://www.chembase.cn/molecule-163730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino}propanoic acid
IUPAC Traditional name
(2S)-2-{[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino}propanoic acid
Synonyms
(αS)-Cyclohexanebutanoic Acid α-[[(1S)-1-Carboxyethyl]amino]cyclohexanebutanoic Acid α-Ethyl Ester
CAS Number
460720-14-3
PubChem SID
162257865
PubChem CID
21037721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C177950 external link Add to cart
PubChem 21037721 external link
Data Source Data ID Price
TRC
C177950 external link Add to cart Please log in.
Data Source Data ID
PubChem 21037721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3421843  H Acceptors
H Donor LogD (pH = 5.5) 1.5321134 
LogD (pH = 7.4) 0.06081091  Log P 1.721855 
Molar Refractivity 75.6435 cm3 Polarizability 30.453804 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C177950 external link
(αS)-Cyclohexanebutanoic Acid α-[[(1S)-1-Carboxyethyl]amino]cyclohexanebutanoic acid α-ethyl ester is an impurity of Enalaprilat maleate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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