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

C7H11F3N2O4 — CID 66166153

IUPAC2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
SMILESO=C(NCCC(F)(F)F)NCC(O)C(=O)O
InChIInChI=1S/C7H11F3N2O4/c8-7(9,10)1-2-11-6(16)12-3-4(13)5(14)15/h4,13H,1-3H2,(H,14,15)(H2,11,12,16)
InChIKeyGRVJGGOEKSIILC-UHFFFAOYSA-N
MW244.17 g/mol
LogP-0.32
Rot. Bonds5

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

2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid (PubChem CID 66166153) has the molecular formula C7H11F3N2O4 and a molecular weight of 244.17 g/mol. Its IUPAC name is 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
PubChem CID66166153
Molecular FormulaC7H11F3N2O4
Molecular Weight244.17 g/mol
Exact Mass244.07
IUPAC Name2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
SMILESO=C(NCCC(F)(F)F)NCC(O)C(=O)O
InChIInChI=1S/C7H11F3N2O4/c8-7(9,10)1-2-11-6(16)12-3-4(13)5(14)15/h4,13H,1-3H2,(H,14,15)(H2,11,12,16)
InChIKeyGRVJGGOEKSIILC-UHFFFAOYSA-N
XLogP-0.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid (CID 66166153) is 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid is O=C(NCCC(F)(F)F)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid?
The InChIKey is GRVJGGOEKSIILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O4/c8-7(9,10)1-2-11-6(16)12-3-4(13)5(14)15/h4,13H,1-3H2,(H,14,15)(H2,11,12,16).
What are the key properties of 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid?
2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid has a molecular weight of 244.17 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 66166153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).