(2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid

C11H10F3NO5S — CID 69476178

IUPAC(2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid
SMILESCCOC(=O)[C@H](NC(=O)c1cscc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H10F3NO5S/c1-2-20-10(19)7(9(17)18)15-8(16)5-3-21-4-6(5)11(12,13)14/h3-4,7H,2H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyNPBAFWAVFGSMDO-SSDOTTSWSA-N
MW325.26 g/mol
LogP1.51
Rot. Bonds5

About (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid

(2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid (PubChem CID 69476178) has the molecular formula C11H10F3NO5S and a molecular weight of 325.26 g/mol. Its IUPAC name is (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid
PubChem CID69476178
Molecular FormulaC11H10F3NO5S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Name(2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid
SMILESCCOC(=O)[C@H](NC(=O)c1cscc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H10F3NO5S/c1-2-20-10(19)7(9(17)18)15-8(16)5-3-21-4-6(5)11(12,13)14/h3-4,7H,2H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyNPBAFWAVFGSMDO-SSDOTTSWSA-N
XLogP1.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid (CID 69476178) is (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid is CCOC(=O)[C@H](NC(=O)c1cscc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid?
The InChIKey is NPBAFWAVFGSMDO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10F3NO5S/c1-2-20-10(19)7(9(17)18)15-8(16)5-3-21-4-6(5)11(12,13)14/h3-4,7H,2H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid?
(2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid has a molecular weight of 325.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 69476178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).