dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate

C21H20F3NO6 — CID 101061214

IUPACdimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
SMILESCOC(=O)C(=O)C[C@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C21H20F3NO6/c1-12(14-10-6-8-13-7-4-5-9-15(13)14)25(20(29)21(22,23)24)16(18(27)30-2)11-17(26)19(28)31-3/h4-10,12,16H,11H2,1-3H3/t12-,16+/m0/s1
InChIKeyROYZMZKTUKINCK-BLLLJJGKSA-N
MW439.39 g/mol
LogP2.97
Rot. Bonds7

About dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate

dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate (PubChem CID 101061214) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
PubChem CID101061214
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Namedimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
SMILESCOC(=O)C(=O)C[C@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C21H20F3NO6/c1-12(14-10-6-8-13-7-4-5-9-15(13)14)25(20(29)21(22,23)24)16(18(27)30-2)11-17(26)19(28)31-3/h4-10,12,16H,11H2,1-3H3/t12-,16+/m0/s1
InChIKeyROYZMZKTUKINCK-BLLLJJGKSA-N
XLogP2.97
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 11222985
dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
CID 11282084
methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate
CID 87785140
Methyl 4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate
CID 87785141
Methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate
CID 91573069
Methyl 4-[3-methylbut-2-enyl(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505581
dimethyl (4R)-2-oxo-4-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101061221
methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
CID 101061222
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069637
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069639
dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069646
dimethyl (2S,4S)-2-hydroxy-2-(2-methylprop-2-enyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069648

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate?
The IUPAC name of dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate (CID 101061214) is dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate?
The canonical SMILES for dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate is COC(=O)C(=O)C[C@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@@H](C)c1cccc2ccccc12.
What is the InChIKey of dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate?
The InChIKey is ROYZMZKTUKINCK-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H20F3NO6/c1-12(14-10-6-8-13-7-4-5-9-15(13)14)25(20(29)21(22,23)24)16(18(27)30-2)11-17(26)19(28)31-3/h4-10,12,16H,11H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate?
dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate has a molecular weight of 439.39 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate is sourced from PubChem (CID 101061214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).