(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid

C9H13F3N2O5 — CID 63304853

IUPAC(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O5/c1-14(4-9(10,11)12)8(18)13-5(7(16)17)3-6(15)19-2/h5H,3-4H2,1-2H3,(H,13,18)(H,16,17)/t5-/m0/s1
InChIKeyKPBSTASBEKAJGZ-YFKPBYRVSA-N
MW286.21 g/mol
LogP0.21
Rot. Bonds5

About (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63304853) has the molecular formula C9H13F3N2O5 and a molecular weight of 286.21 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID63304853
Molecular FormulaC9H13F3N2O5
Molecular Weight286.21 g/mol
Exact Mass286.08
IUPAC Name(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O5/c1-14(4-9(10,11)12)8(18)13-5(7(16)17)3-6(15)19-2/h5H,3-4H2,1-2H3,(H,13,18)(H,16,17)/t5-/m0/s1
InChIKeyKPBSTASBEKAJGZ-YFKPBYRVSA-N
XLogP0.21
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304857
(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 104868684
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61206244
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827291
(2R)-5-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107828176
4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61193149
(2R)-2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828313
(2S)-4-methoxy-4-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
CID 103205985
(2R)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827131
2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62671162
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63304810

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid (CID 63304853) is (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)N(C)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is KPBSTASBEKAJGZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F3N2O5/c1-14(4-9(10,11)12)8(18)13-5(7(16)17)3-6(15)19-2/h5H,3-4H2,1-2H3,(H,13,18)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 286.21 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63304853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).