ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate

C10H16F3N2O5- — CID 159163373

IUPACethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate
SMILESCCNC(=O)CC(N)C(=O)OCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-3-10-7(11)5-6(9)8(12)13-4-2;3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,10,11);(H,6,7)/p-1
InChIKeyKBLCGTDZZCBIID-UHFFFAOYSA-M
MW301.24 g/mol
LogP-1.30
Rot. Bonds5

About ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate

ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate (PubChem CID 159163373) has the molecular formula C10H16F3N2O5- and a molecular weight of 301.24 g/mol. Its IUPAC name is ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate
PubChem CID159163373
Molecular FormulaC10H16F3N2O5-
Molecular Weight301.24 g/mol
Exact Mass301.10
IUPAC Nameethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate
SMILESCCNC(=O)CC(N)C(=O)OCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-3-10-7(11)5-6(9)8(12)13-4-2;3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,10,11);(H,6,7)/p-1
InChIKeyKBLCGTDZZCBIID-UHFFFAOYSA-M
XLogP-1.30
TPSA121.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

L-Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester
CID 14029270
tert-butyl (2S)-4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 166436899
2,4-Diaminobutanoic acid, trifluoroacetyl-isopropyl ester
CID 6430284
Asparagine, N-trifluoroacetyl, 1-methylethyl ester
CID 6431461
Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester, L-
CID 527825
Dipropyl N-(heptafluorobutyryl)aspartate
CID 541132
N-TFA-aspartic acid
CID 586809
O-TFE-N-TFA-aspartylglycine ethyl ester
CID 587577
Ethyl (2S)-4-oxo-2-(2,2,2-trifluoroacetamido)butanoate
CID 13313510
Methyl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 20645496
methyl (2R)-4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 53802803
methyl (2S)-4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 53802804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate?
The IUPAC name of ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate (CID 159163373) is ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate?
The canonical SMILES for ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate is CCNC(=O)CC(N)C(=O)OCC.O=C([O-])C(F)(F)F.
What is the InChIKey of ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate?
The InChIKey is KBLCGTDZZCBIID-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N2O3.C2HF3O2/c1-3-10-7(11)5-6(9)8(12)13-4-2;3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,10,11);(H,6,7)/p-1.
What are the key properties of ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate?
ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate has a molecular weight of 301.24 g/mol, XLogP of -1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 159163373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).