3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

C8H13F3N2O4 — CID 107481965

IUPAC3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c9-8(10,11)5-13(3-4-14)7(17)12-2-1-6(15)16/h14H,1-5H2,(H,12,17)(H,15,16)
InChIKeyKLCKXBSUROCAER-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.03
Rot. Bonds6

About 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 107481965) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID107481965
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c9-8(10,11)5-13(3-4-14)7(17)12-2-1-6(15)16/h14H,1-5H2,(H,12,17)(H,15,16)
InChIKeyKLCKXBSUROCAER-UHFFFAOYSA-N
XLogP0.03
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 107481965) is 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is O=C(O)CCNC(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is KLCKXBSUROCAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c9-8(10,11)5-13(3-4-14)7(17)12-2-1-6(15)16/h14H,1-5H2,(H,12,17)(H,15,16).
What are the key properties of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107481965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).