(2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid

C8H13F3N2O4 — CID 107839307

IUPAC(2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-2-13(4-8(9,10)11)7(17)12-3-5(14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1
InChIKeyGGOGONWQHMEORK-YFKPBYRVSA-N
MW258.20 g/mol
LogP0.03
Rot. Bonds5

About (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107839307) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID107839307
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name(2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-2-13(4-8(9,10)11)7(17)12-3-5(14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1
InChIKeyGGOGONWQHMEORK-YFKPBYRVSA-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

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Related Compounds

3-(Carbamoylamino)-2-hydroxypropanoic acid
CID 54356605
4-(3,3,3-Trifluoropropylcarbamoyl)morpholine-2-carboxylic acid
CID 63227863
4-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]morpholine-2-carboxylic acid
CID 63834247
2-Hydroxy-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164903
2-Hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164904
2-Hydroxy-3-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 66165207
2-Hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 66165736
2-Hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 66166153
2-Hydroxy-3-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
CID 66166588
2-Hydroxy-3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 66166589
2-Hydroxy-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 66166590
2-Hydroxy-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66166743

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid (CID 107839307) is (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid is CCN(CC(F)(F)F)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is GGOGONWQHMEORK-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-2-13(4-8(9,10)11)7(17)12-3-5(14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic 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 (2S)-3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107839307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).