2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid

C9H14F3N3O5 — CID 107438787

IUPAC2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O5/c10-9(11,12)5-20-2-1-14-8(19)15(3-6(13)16)4-7(17)18/h1-5H2,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyBCCMJJPYAWVHBG-UHFFFAOYSA-N
MW301.22 g/mol
LogP-0.85
Rot. Bonds8

About 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid (PubChem CID 107438787) has the molecular formula C9H14F3N3O5 and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
PubChem CID107438787
Molecular FormulaC9H14F3N3O5
Molecular Weight301.22 g/mol
Exact Mass301.09
IUPAC Name2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O5/c10-9(11,12)5-20-2-1-14-8(19)15(3-6(13)16)4-7(17)18/h1-5H2,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyBCCMJJPYAWVHBG-UHFFFAOYSA-N
XLogP-0.85
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetate
CID 23278170
Ethyl 2-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]acetate
CID 57692999
1-(2-Methoxy-ethyl)-2-oxopiperazine trifluoroacetic acid salt
CID 67374896
N-methyl-N-[2-(methylamino)ethyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 67765031
Ethylene-bis-oxamic acid trifluoroethyl ester
CID 86672882
2-Oxo-2-[1-[[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]amino]ethylamino]acetic acid
CID 141299462
1-(2-Ethoxyethyl)piperazin-2-one;2,2,2-trifluoroacetic acid
CID 159024397
Ethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 44721217
Ethyl 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54948797
2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]acetic acid
CID 54962278
2-[2-Methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid
CID 54969405
2-[[2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 55009804

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid (CID 107438787) is 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The InChIKey is BCCMJJPYAWVHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O5/c10-9(11,12)5-20-2-1-14-8(19)15(3-6(13)16)4-7(17)18/h1-5H2,(H2,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid has a molecular weight of 301.22 g/mol, XLogP of -0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 107438787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).