3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

C10H15F3N2O3 — CID 79791178

IUPAC3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O3/c1-4-5-14-7(16)6(2)15-9(3,8(17)18)10(11,12)13/h4,6,15H,1,5H2,2-3H3,(H,14,16)(H,17,18)
InChIKeyHFGDIGZUICXDDX-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.67
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (PubChem CID 79791178) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
PubChem CID79791178
Molecular FormulaC10H15F3N2O3
Molecular Weight268.24 g/mol
Exact Mass268.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O3/c1-4-5-14-7(16)6(2)15-9(3,8(17)18)10(11,12)13/h4,6,15H,1,5H2,2-3H3,(H,14,16)(H,17,18)
InChIKeyHFGDIGZUICXDDX-UHFFFAOYSA-N
XLogP0.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid with MolForge

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Related Compounds

2-{2-[(2,2,2-Trifluoroethyl)amino]acetamido}pent-4-enoic acid hydrochloride
CID 119031040
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 18651668
2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
CID 121464246
2-Methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 65263915
2-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258845
2-[[2-Oxo-2-(prop-2-enylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258860
2-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-prop-2-enylamino]acetic acid
CID 79275747
2-[[2-(Prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79279725
2-(2-Acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788681
3,3,3-Trifluoro-2-methyl-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 79788932
2-[[2-(Cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789176
2-[[1-(Diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789183

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (CID 79791178) is 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is C=CCNC(=O)C(C)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is HFGDIGZUICXDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-4-5-14-7(16)6(2)15-9(3,8(17)18)10(11,12)13/h4,6,15H,1,5H2,2-3H3,(H,14,16)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid has a molecular weight of 268.24 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 79791178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).