2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

C9H15F3N2O3 — CID 55009813

IUPAC2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-5(2)14(4-9(10,11)12)8(17)13-6(3)7(15)16/h5-6H,4H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyLCZYSLRGDLGIQY-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.44
Rot. Bonds4

About 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 55009813) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID55009813
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-5(2)14(4-9(10,11)12)8(17)13-6(3)7(15)16/h5-6H,4H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyLCZYSLRGDLGIQY-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Carbamoylamino)propanoic acid
CID 426409
(2S)-2-(carbamoylamino)propanoic acid
CID 1535936
N-Carbamoyl-Alanine
CID 1535935
Carbonylbisalanin
CID 14332789
(2S)-2-(deuteriocarbamoylamino)propanoic acid
CID 129669105
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium
CID 173410296
2-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 16782299
2-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 16786220
2-(2,2,2-Trifluoroethylcarbamoylamino)propanoic acid
CID 16788156
3-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 16791499
2-(2,2,2-Trifluoroethylcarbamoylamino)pentanoic acid
CID 16792915
N-Carbamoyl-3-fluoro-L-alanine
CID 19009299

Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 55009813) is 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is CC(NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O.
What is the InChIKey of 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is LCZYSLRGDLGIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-5(2)14(4-9(10,11)12)8(17)13-6(3)7(15)16/h5-6H,4H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 55009813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).