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

C9H15F2N3O5 — CID 107481605

IUPAC4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H15F2N3O5/c10-6(11)4-14(1-2-15)9(19)13-5(8(17)18)3-7(12)16/h5-6,15H,1-4H2,(H2,12,16)(H,13,19)(H,17,18)
InChIKeyUISRFABWZTUELD-UHFFFAOYSA-N
MW283.23 g/mol
LogP-1.42
Rot. Bonds8

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

4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 107481605) has the molecular formula C9H15F2N3O5 and a molecular weight of 283.23 g/mol. Its IUPAC name is 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID107481605
Molecular FormulaC9H15F2N3O5
Molecular Weight283.23 g/mol
Exact Mass283.10
IUPAC Name4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H15F2N3O5/c10-6(11)4-14(1-2-15)9(19)13-5(8(17)18)3-7(12)16/h5-6,15H,1-4H2,(H2,12,16)(H,13,19)(H,17,18)
InChIKeyUISRFABWZTUELD-UHFFFAOYSA-N
XLogP-1.42
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid (CID 107481605) is 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is UISRFABWZTUELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O5/c10-6(11)4-14(1-2-15)9(19)13-5(8(17)18)3-7(12)16/h5-6,15H,1-4H2,(H2,12,16)(H,13,19)(H,17,18).
What are the key properties of 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 283.23 g/mol, XLogP of -1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107481605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).