4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid

C9H14F3N3O5 — CID 107481863

IUPAC4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)N(CCO)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3N3O5/c10-9(11,12)4-15(1-2-16)8(20)14-5(7(18)19)3-6(13)17/h5,16H,1-4H2,(H2,13,17)(H,14,20)(H,18,19)
InChIKeyCOFHFSWTHMDYRI-UHFFFAOYSA-N
MW301.22 g/mol
LogP-1.12
Rot. Bonds7

About 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 107481863) has the molecular formula C9H14F3N3O5 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID107481863
Molecular FormulaC9H14F3N3O5
Molecular Weight301.22 g/mol
Exact Mass301.09
IUPAC Name4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)N(CCO)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3N3O5/c10-9(11,12)4-15(1-2-16)8(20)14-5(7(18)19)3-6(13)17/h5,16H,1-4H2,(H2,13,17)(H,14,20)(H,18,19)
InChIKeyCOFHFSWTHMDYRI-UHFFFAOYSA-N
XLogP-1.12
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid (CID 107481863) is 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)N(CCO)CC(F)(F)F)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is COFHFSWTHMDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O5/c10-9(11,12)4-15(1-2-16)8(20)14-5(7(18)19)3-6(13)17/h5,16H,1-4H2,(H2,13,17)(H,14,20)(H,18,19).
What are the key properties of 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 301.22 g/mol, XLogP of -1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107481863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).