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

C21H20F3NO6 — CID 11282084

IUPACdimethyl (2S)-2-[[(1R)-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+/m1/s1
InChIKeyROYZMZKTUKINCK-WBMJQRKESA-N
MW439.39 g/mol
LogP2.97
Rot. Bonds7

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

dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate (PubChem CID 11282084) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
PubChem CID11282084
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Namedimethyl (2S)-2-[[(1R)-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+/m1/s1
InChIKeyROYZMZKTUKINCK-WBMJQRKESA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate (CID 11282084) is dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(1R)-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 (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate?
The InChIKey is ROYZMZKTUKINCK-WBMJQRKESA-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+/m1/s1.
What are the key properties of dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate?
dimethyl (2S)-2-[[(1R)-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 (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate is sourced from PubChem (CID 11282084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).