dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

C16H17F3N2O6 — CID 71752748

IUPACdimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
SMILES[2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c([2H])c([2H])c1NC(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O6/c1-26-12(22)8-7-11(14(24)27-2)21-13(23)9-3-5-10(6-4-9)20-15(25)16(17,18)19/h3-6,11H,7-8H2,1-2H3,(H,20,25)(H,21,23)/t11-/m0/s1/i3D,4D,5D,6D
InChIKeyRXRWKOBMLFNNBA-BECXPWMJSA-N
MW394.34 g/mol
LogP1.41
Rot. Bonds7

About dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 71752748) has the molecular formula C16H17F3N2O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
PubChem CID71752748
Molecular FormulaC16H17F3N2O6
Molecular Weight394.34 g/mol
Exact Mass394.13
IUPAC Namedimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
SMILES[2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c([2H])c([2H])c1NC(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O6/c1-26-12(22)8-7-11(14(24)27-2)21-13(23)9-3-5-10(6-4-9)20-15(25)16(17,18)19/h3-6,11H,7-8H2,1-2H3,(H,20,25)(H,21,23)/t11-/m0/s1/i3D,4D,5D,6D
InChIKeyRXRWKOBMLFNNBA-BECXPWMJSA-N
XLogP1.41
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 71752748) is dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is [2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c([2H])c([2H])c1NC(=O)C(F)(F)F.
What is the InChIKey of dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is RXRWKOBMLFNNBA-BECXPWMJSA-N. The full InChI is InChI=1S/C16H17F3N2O6/c1-26-12(22)8-7-11(14(24)27-2)21-13(23)9-3-5-10(6-4-9)20-15(25)16(17,18)19/h3-6,11H,7-8H2,1-2H3,(H,20,25)(H,21,23)/t11-/m0/s1/i3D,4D,5D,6D.
What are the key properties of dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 394.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 71752748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).