2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid

C7H11F3N2O3 — CID 62669013

IUPAC2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3N2O3/c1-4(5(13)14)2-11-6(15)12-3-7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyOUVLMKCVNNWQRM-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.57
Rot. Bonds4

About 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid

2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid (PubChem CID 62669013) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
PubChem CID62669013
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3N2O3/c1-4(5(13)14)2-11-6(15)12-3-7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyOUVLMKCVNNWQRM-UHFFFAOYSA-N
XLogP0.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid (CID 62669013) is 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid is CC(CNC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The InChIKey is OUVLMKCVNNWQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-4(5(13)14)2-11-6(15)12-3-7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid has a molecular weight of 228.17 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 62669013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).