2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C10H17F3N2O4 — CID 107839318

IUPAC2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-2-5-15(6-10(11,12)13)9(19)14-4-3-7(16)8(17)18/h7,16H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyKWMXEYMIRKISLG-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.81
Rot. Bonds7

About 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 107839318) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID107839318
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-2-5-15(6-10(11,12)13)9(19)14-4-3-7(16)8(17)18/h7,16H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyKWMXEYMIRKISLG-UHFFFAOYSA-N
XLogP0.81
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 20526550
(2S)-2-hydroxy-4-(trifluoroacetamido)butanoic acid
CID 88808976
2-Hydroxy-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164903
2-Hydroxy-3-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
CID 66166588
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66168052
(2S)-4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 105918999
4-[2-(2,2-Difluoroethoxy)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 105919088
(2S)-2-hydroxy-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)butanoic acid
CID 105945076
(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294947
(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 106431452
4-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481806
3-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 107481849

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 107839318) is 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CCCN(CC(F)(F)F)C(=O)NCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is KWMXEYMIRKISLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-2-5-15(6-10(11,12)13)9(19)14-4-3-7(16)8(17)18/h7,16H,2-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 286.25 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107839318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).