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461426-33-5 molecular structure
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1,5-dimethyl (2S)-2-{[4-(trifluoroacetamido)(2H4)phenyl]formamido}pentanedioate

ChemBase ID: 179040
Molecular Formular: C16H17F3N2O6
Molecular Mass: 390.3111896
Monoisotopic Mass: 390.10387093
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)NC(=O)C(F)(F)F
Canonical SMILES:
COC(=O)CC[C@@H](C(=O)OC)NC(=O)c1ccc(cc1)NC(=O)C(F)(F)F
InChI:
InChI=1S/C16H17F3N2O6/c1-26-12(22)8-7-11(14(24)27-2)21-13(23)9-3-5-10(6-4-9)20-15(25)16(17,18)19/h3-6,11H,7-8H2,1-2H3,(H,20,25)(H,21,23)/t11-/m0/s1
InChIKey:
RXRWKOBMLFNNBA-NSHDSACASA-N

Cite this record

CBID:179040 http://www.chembase.cn/molecule-179040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl (2S)-2-{[4-(trifluoroacetamido)(2H4)phenyl]formamido}pentanedioate
IUPAC Traditional name
1,5-dimethyl (2S)-2-{[4-(trifluoroacetamido)(2H4)phenyl]formamido}pentanedioate
Synonyms
N-[4-[(Trifluoroacetyl)amino]benzoyl-d4]-L-glutamic Acid Dimethyl Ester
CAS Number
461426-33-5
PubChem SID
164234950
PubChem CID
71752748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T786732 external link Add to cart
PubChem 71752748 external link
Data Source Data ID Price
TRC
T786732 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.499279  H Acceptors
H Donor LogD (pH = 5.5) 1.4029819 
LogD (pH = 7.4) 1.402658  Log P 1.4029862 
Molar Refractivity 86.8134 cm3 Polarizability 32.163773 Å3
Polar Surface Area 110.8 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Yellow Semi-Solid 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 - T786732 external link
Intermediate in the production of labelled 5-Methyltetrahydrofolic Acid metabolites

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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