2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

C7H12F3N3O3 — CID 89123936

IUPAC2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESNC(CCNC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3N3O3/c8-7(9,10)3-13-6(16)12-2-1-4(11)5(14)15/h4H,1-3,11H2,(H,14,15)(H2,12,13,16)
InChIKeyILKPABGLTSWUKJ-UHFFFAOYSA-N
MW243.18 g/mol
LogP-0.35
Rot. Bonds5

About 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 89123936) has the molecular formula C7H12F3N3O3 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID89123936
Molecular FormulaC7H12F3N3O3
Molecular Weight243.18 g/mol
Exact Mass243.08
IUPAC Name2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESNC(CCNC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3N3O3/c8-7(9,10)3-13-6(16)12-2-1-4(11)5(14)15/h4H,1-3,11H2,(H,14,15)(H2,12,13,16)
InChIKeyILKPABGLTSWUKJ-UHFFFAOYSA-N
XLogP-0.35
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 89123936) is 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is NC(CCNC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is ILKPABGLTSWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O3/c8-7(9,10)3-13-6(16)12-2-1-4(11)5(14)15/h4H,1-3,11H2,(H,14,15)(H2,12,13,16).
What are the key properties of 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 243.18 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 89123936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).