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221352-64-3 molecular structure
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dicyclohexylamino (2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate

ChemBase ID: 797298
Molecular Formular: C22H38N2O4
Molecular Mass: 394.54812
Monoisotopic Mass: 394.28315771
SMILES and InChIs

SMILES:
C(=O)([C@@H](CC=C)NC(=O)OC(C)(C)C)ON(C1CCCCC1)C1CCCCC1
Canonical SMILES:
C=CC[C@H](C(=O)ON(C1CCCCC1)C1CCCCC1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C22H38N2O4/c1-5-12-19(23-21(26)27-22(2,3)4)20(25)28-24(17-13-8-6-9-14-17)18-15-10-7-11-16-18/h5,17-19H,1,6-16H2,2-4H3,(H,23,26)/t19-/m1/s1
InChIKey:
MXHGVVFVMKHTRR-LJQANCHMSA-N

Cite this record

CBID:797298 http://www.chembase.cn/molecule-797298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dicyclohexylamino (2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
IUPAC Traditional name
dicyclohexylamino (2R)-2-[(tert-butoxycarbonyl)amino]pent-4-enoate
Synonyms
DicyclohexylaMine (R)-2-((tert-butoxycarbonyl)aMino)pent-4-enoate
CAS Number
221352-64-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6729 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6729 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.750092  H Acceptors
H Donor LogD (pH = 5.5) 4.9482102 
LogD (pH = 7.4) 4.9663067  Log P 4.9665427 
Molar Refractivity 109.5336 cm3 Polarizability 43.7454 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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