2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid

C8H12F3N3O4 — CID 55174954

IUPAC2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H12F3N3O4/c9-8(10,11)1-2-12-7(18)14-3-5(15)13-4-6(16)17/h1-4H2,(H,13,15)(H,16,17)(H2,12,14,18)
InChIKeyAPYFZBJPBDFBMA-UHFFFAOYSA-N
MW271.19 g/mol
LogP-0.56
Rot. Bonds6

About 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid

2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid (PubChem CID 55174954) has the molecular formula C8H12F3N3O4 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid
PubChem CID55174954
Molecular FormulaC8H12F3N3O4
Molecular Weight271.19 g/mol
Exact Mass271.08
IUPAC Name2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H12F3N3O4/c9-8(10,11)1-2-12-7(18)14-3-5(15)13-4-6(16)17/h1-4H2,(H,13,15)(H,16,17)(H2,12,14,18)
InChIKeyAPYFZBJPBDFBMA-UHFFFAOYSA-N
XLogP-0.56
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(N-(Trifluoroacetyl)glycylglycine
CID 136245
(2-Ureido-acetylamino)-acetic acid
CID 1745634
2-[3-[4-(3-Aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid
CID 22062398
2-[2-[Di(propan-2-yl)amino]ethylcarbamoylamino]acetamide;2,2,2-trifluoroacetic acid
CID 87451575
2-(Ethylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid
CID 87451880
2-[2-[(2,2,2-Trifluoroacetyl)amino]ethylamino]acetic acid
CID 88135921
2-{2-[2-(2,2,2-Trifluoroacetamido)acetamido]acetamido}acetic acid
CID 89631232
TFA GlyGly
CID 131726212
2-[[2-(3,3,3-Trifluoropropanoylamino)acetyl]amino]acetic acid
CID 43465587
2-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid
CID 43466031
2-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]acetic acid
CID 54898963
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-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid (CID 55174954) is 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)NCCC(F)(F)F.
What is the InChIKey of 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid?
The InChIKey is APYFZBJPBDFBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O4/c9-8(10,11)1-2-12-7(18)14-3-5(15)13-4-6(16)17/h1-4H2,(H,13,15)(H,16,17)(H2,12,14,18).
What are the key properties of 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid?
2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid has a molecular weight of 271.19 g/mol, XLogP of -0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,3,3-trifluoropropylcarbamoylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 55174954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).