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23632-70-4 molecular structure
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(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 161749
Molecular Formular: C28H44N2O6
Molecular Mass: 504.65876
Monoisotopic Mass: 504.31993714
SMILES and InChIs

SMILES:
O(C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(C)(C)C.N(C1CCCCC1)C1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.O=C(N[C@H](C(=O)O)CC(=O)OC(C)(C)C)OCc1ccccc1
InChI:
InChI=1S/C16H21NO6.C12H23N/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);11-13H,1-10H2/t12-;/m0./s1
InChIKey:
JEGXFHMMFLKBBW-YDALLXLXSA-N

Cite this record

CBID:161749 http://www.chembase.cn/molecule-161749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid; dicha
Synonyms
N-Carbobenzoxy-L-aspartic Acid β-tert-Butyl Ester Dicyclohexylamine Salt
N-Benzyloxycarbonyl-L-aspartic Acid β-tert-Butyl Ester Dicyclohexylamine Salt
CAS Number
23632-70-4
PubChem SID
162255884
PubChem CID
52974253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286095 external link Add to cart
PubChem 52974253 external link
Data Source Data ID Price
TRC
B286095 external link Add to cart Please log in.
Data Source Data ID
PubChem 52974253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7578614  H Acceptors
H Donor LogD (pH = 5.5) 0.3990387 
LogD (pH = 7.4) -1.1392872  Log P 2.1419413 
Molar Refractivity 80.7874 cm3 Polarizability 32.00654 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
111-113°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286095 external link
Protected amino acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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