3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid

C11H17F3N2O4 — CID 120520047

IUPAC3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-7(2)16(4-3-10(19)20)9(18)5-8(17)15-6-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyCPWWBAPVFGQZGR-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.77
Rot. Bonds7

About 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid

3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid (PubChem CID 120520047) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid
PubChem CID120520047
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-7(2)16(4-3-10(19)20)9(18)5-8(17)15-6-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyCPWWBAPVFGQZGR-UHFFFAOYSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
CID 120522738
3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid
CID 60832281
3-[(2-methoxyacetyl)-propan-2-ylamino]propanoic acid
CID 61276954
3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid
CID 120520184
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
3-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]propanoic acid
CID 82011216
3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 64611407
3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120520159
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 43466550
3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid
CID 60831935
3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 60830546

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid (CID 120520047) is 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is CPWWBAPVFGQZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-7(2)16(4-3-10(19)20)9(18)5-8(17)15-6-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid?
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 120520047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).