2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid

C6H9F3N2O4 — CID 66167554

IUPAC2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
SMILESO=C(NCC(O)C(=O)O)NCC(F)(F)F
InChIInChI=1S/C6H9F3N2O4/c7-6(8,9)2-11-5(15)10-1-3(12)4(13)14/h3,12H,1-2H2,(H,13,14)(H2,10,11,15)
InChIKeyDNSDJFVZPLGLBH-UHFFFAOYSA-N
MW230.14 g/mol
LogP-0.71
Rot. Bonds4

About 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid

2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid (PubChem CID 66167554) has the molecular formula C6H9F3N2O4 and a molecular weight of 230.14 g/mol. Its IUPAC name is 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
PubChem CID66167554
Molecular FormulaC6H9F3N2O4
Molecular Weight230.14 g/mol
Exact Mass230.05
IUPAC Name2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
SMILESO=C(NCC(O)C(=O)O)NCC(F)(F)F
InChIInChI=1S/C6H9F3N2O4/c7-6(8,9)2-11-5(15)10-1-3(12)4(13)14/h3,12H,1-2H2,(H,13,14)(H2,10,11,15)
InChIKeyDNSDJFVZPLGLBH-UHFFFAOYSA-N
XLogP-0.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid (CID 66167554) is 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid is O=C(NCC(O)C(=O)O)NCC(F)(F)F.
What is the InChIKey of 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The InChIKey is DNSDJFVZPLGLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O4/c7-6(8,9)2-11-5(15)10-1-3(12)4(13)14/h3,12H,1-2H2,(H,13,14)(H2,10,11,15).
What are the key properties of 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid has a molecular weight of 230.14 g/mol, XLogP of -0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 66167554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).