2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H16F3N3O4 — CID 79801413

IUPAC2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(C)C(=O)CN(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O4/c1-9(7(18)19,10(11,12)13)14-8(20)16(4)5-6(17)15(2)3/h5H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyRWXLDMYCEMODDS-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.12
Rot. Bonds4

About 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801413) has the molecular formula C10H16F3N3O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801413
Molecular FormulaC10H16F3N3O4
Molecular Weight299.25 g/mol
Exact Mass299.11
IUPAC Name2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(C)C(=O)CN(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O4/c1-9(7(18)19,10(11,12)13)14-8(20)16(4)5-6(17)15(2)3/h5H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyRWXLDMYCEMODDS-UHFFFAOYSA-N
XLogP0.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-methyl-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 79801254
2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788605
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801582
3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 79789115
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79799158
3,3,3-trifluoro-2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 79801832
3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
CID 79798429
3,3,3-trifluoro-2-methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 79788611
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]acetic acid
CID 43445725
3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid
CID 114037966
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-methylpropanoic acid
CID 79801188
3,3,3-trifluoro-2-methyl-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
CID 103206127

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801413) is 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CN(C)C(=O)CN(C)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is RWXLDMYCEMODDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O4/c1-9(7(18)19,10(11,12)13)14-8(20)16(4)5-6(17)15(2)3/h5H2,1-4H3,(H,14,20)(H,18,19).
What are the key properties of 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).