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

C8H13F3N2O4 — CID 63227727

IUPAC3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCC(O)C(NC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-4(14)5(6(15)16)13-7(17)12-3-2-8(9,10)11/h4-5,14H,2-3H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyJGJULSPHHGQHQD-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.07
Rot. Bonds5

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

3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (PubChem CID 63227727) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
PubChem CID63227727
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCC(O)C(NC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-4(14)5(6(15)16)13-7(17)12-3-2-8(9,10)11/h4-5,14H,2-3H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyJGJULSPHHGQHQD-UHFFFAOYSA-N
XLogP0.07
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 104966552
(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966469
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966520
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 104965957

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (CID 63227727) is 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is CC(O)C(NC(=O)NCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The InChIKey is JGJULSPHHGQHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-4(14)5(6(15)16)13-7(17)12-3-2-8(9,10)11/h4-5,14H,2-3H2,1H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63227727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).