3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid

C9H13F3N2O3 — CID 79798059

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
SMILESC=CCNCC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-3-4-13-5-6(15)14-8(2,7(16)17)9(10,11)12/h3,13H,1,4-5H2,2H3,(H,14,15)(H,16,17)
InChIKeySISNWWLKXUAQPO-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.28
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid (PubChem CID 79798059) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
PubChem CID79798059
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
SMILESC=CCNCC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-3-4-13-5-6(15)14-8(2,7(16)17)9(10,11)12/h3,13H,1,4-5H2,2H3,(H,14,15)(H,16,17)
InChIKeySISNWWLKXUAQPO-UHFFFAOYSA-N
XLogP0.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-Methyl-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 62821106
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-Methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoic acid
CID 79261616
2-[Prop-2-enyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]acetic acid
CID 79264796
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-(Tert-butylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788680
2-(2-Acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788681
2-(But-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788691
2-[[2-[Ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789413

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid (CID 79798059) is 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid is C=CCNCC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid?
The InChIKey is SISNWWLKXUAQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-3-4-13-5-6(15)14-8(2,7(16)17)9(10,11)12/h3,13H,1,4-5H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.28, 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-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 79798059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).