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

C8H13F3N2O4 — CID 61230264

IUPAC4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCN(CC(F)(F)F)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-13(4-8(9,10)11)7(17)12-5(2-3-14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)
InChIKeyUQLCDGQSROFUAB-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.03
Rot. Bonds5

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

4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 61230264) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID61230264
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCN(CC(F)(F)F)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-13(4-8(9,10)11)7(17)12-5(2-3-14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)
InChIKeyUQLCDGQSROFUAB-UHFFFAOYSA-N
XLogP0.03
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 59610792
2-(Methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 72338099
2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]propanoic acid
CID 54962279
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 55009410
3-Hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009421
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 55009461
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009469
2-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 55009613
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 55009656
4-Hydroxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009663
(2S)-3-hydroxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009664
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 55009753

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 61230264) is 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CN(CC(F)(F)F)C(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is UQLCDGQSROFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-13(4-8(9,10)11)7(17)12-5(2-3-14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61230264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).