3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid

C7H11F3N2O3 — CID 23326889

IUPAC3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid
SMILESCNC(=O)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-11-6(15)12(2)3-4(5(13)14)7(8,9)10/h4H,3H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyGVSIWDIHSBDWOK-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.52
Rot. Bonds3

About 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid (PubChem CID 23326889) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid
PubChem CID23326889
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid
SMILESCNC(=O)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-11-6(15)12(2)3-4(5(13)14)7(8,9)10/h4H,3H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyGVSIWDIHSBDWOK-UHFFFAOYSA-N
XLogP0.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

beta-Ureidoisobutyric acid
CID 160663
(2s)-3-(Carbamoylamino)-2-Methylpropanoic Acid
CID 88558720
(R)-3-Ureidoisobutyrate
CID 55289370
1-(Methylcarbamoyl)azetidine-3-carboxylic acid
CID 65962082
N-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoyl]-beta-alanine
CID 172003513
(2-Hydroxycarbonyl-3,3,3-trifluoropropyl)urea
CID 13313788
1-(2-Hydroxycarbonyl-3,3,3-trifluoropropyl)-3-methylurea
CID 13313791
2-[(Ethylcarbamoylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 23326893
3,3,3-Trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid
CID 23326898
2-[[Carbamoyl(methyl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 23326901
3,3,4,4,4-Pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid
CID 23326902
3-[(3,3-Difluoroazetidine-1-carbonyl)amino]propanoic acid
CID 177183394

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid (CID 23326889) is 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid is CNC(=O)N(C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid?
The InChIKey is GVSIWDIHSBDWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-11-6(15)12(2)3-4(5(13)14)7(8,9)10/h4H,3H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid has a molecular weight of 228.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl(methylcarbamoyl)amino]methyl]propanoic acid is sourced from PubChem (CID 23326889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).