(2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid

C9H12F3NO6 — CID 103205985

IUPAC(2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)COCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO6/c1-18-7(15)2-5(8(16)17)13-6(14)3-19-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)(H,16,17)/t5-/m0/s1
InChIKeyGDCQBNWBODDEOR-YFKPBYRVSA-N
MW287.19 g/mol
LogP-0.30
Rot. Bonds7

About (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid

(2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid (PubChem CID 103205985) has the molecular formula C9H12F3NO6 and a molecular weight of 287.19 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
PubChem CID103205985
Molecular FormulaC9H12F3NO6
Molecular Weight287.19 g/mol
Exact Mass287.06
IUPAC Name(2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)COCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO6/c1-18-7(15)2-5(8(16)17)13-6(14)3-19-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)(H,16,17)/t5-/m0/s1
InChIKeyGDCQBNWBODDEOR-YFKPBYRVSA-N
XLogP-0.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid with MolForge

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Related Compounds

5-methoxy-5-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]pentanoic acid
CID 103206219
methyl 3-hydroxy-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoate
CID 103940728
methyl 2-(2,2,2-trifluoroethoxy)acetate
CID 19381016
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
CID 63307197
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-4-methoxy-2-[(2-methoxy-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 103018649
N-(4-chloro-3-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212703

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid (CID 103205985) is (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid is COC(=O)C[C@H](NC(=O)COCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The InChIKey is GDCQBNWBODDEOR-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12F3NO6/c1-18-7(15)2-5(8(16)17)13-6(14)3-19-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
(2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid has a molecular weight of 287.19 g/mol, XLogP of -0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 103205985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).