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200274-80-2 molecular structure
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(2S)-2-amino-N-cyclohexyl-3-phenylpropanamide; trifluoroacetic acid

ChemBase ID: 165215
Molecular Formular: C17H23F3N2O3
Molecular Mass: 360.3713296
Monoisotopic Mass: 360.16607727
SMILES and InChIs

SMILES:
C1(NC(=O)[C@H](Cc2ccccc2)N)CCCCC1.C(F)(F)(F)C(=O)O
Canonical SMILES:
OC(=O)C(F)(F)F.N[C@H](C(=O)NC1CCCCC1)Cc1ccccc1
InChI:
InChI=1S/C15H22N2O.C2HF3O2/c16-14(11-12-7-3-1-4-8-12)15(18)17-13-9-5-2-6-10-13;3-2(4,5)1(6)7/h1,3-4,7-8,13-14H,2,5-6,9-11,16H2,(H,17,18);(H,6,7)/t14-;/m0./s1
InChIKey:
SPSXVWTYDBWKPK-UQKRIMTDSA-N

Cite this record

CBID:165215 http://www.chembase.cn/molecule-165215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-N-cyclohexyl-3-phenylpropanamide; trifluoroacetic acid
IUPAC Traditional name
(2S)-2-amino-N-cyclohexyl-3-phenylpropanamide; trifluoroacetic acid
Synonyms
(S)-α-Amino-N-cyclohexylbenzenepropanamide Mono(trifluoroacetate)
(αS)-α-Amino-N-cyclohexylbenzenepropanamide 2,2,2-Trifluoroacetate
N-Cyclohexyl-L-phenylalaninamide Mono(trifluoroacetate)
CAS Number
200274-80-2
PubChem SID
162259348
PubChem CID
71315085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C988075 external link Add to cart
PubChem 71315085 external link
Data Source Data ID Price
TRC
C988075 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.777335  H Acceptors
H Donor LogD (pH = 5.5) -0.10319686 
LogD (pH = 7.4) 1.5905844  Log P 2.293619 
Molar Refractivity 72.8494 cm3 Polarizability 28.918991 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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