dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate

C16H17F3N2O6 — CID 169447362

IUPACdimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
SMILESCO[13C](=O)[13CH2][13CH2][13C@H](NC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)[13C](=O)OC
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/i7+1,8+1,11+1,12+1,14+1
InChIKeyRXRWKOBMLFNNBA-YNZADRKLSA-N
MW395.28 g/mol
LogP1.41
Rot. Bonds7

About dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate

dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate (PubChem CID 169447362) has the molecular formula C16H17F3N2O6 and a molecular weight of 395.28 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
PubChem CID169447362
Molecular FormulaC16H17F3N2O6
Molecular Weight395.28 g/mol
Exact Mass395.12
IUPAC Namedimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
SMILESCO[13C](=O)[13CH2][13CH2][13C@H](NC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)[13C](=O)OC
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/i7+1,8+1,11+1,12+1,14+1
InChIKeyRXRWKOBMLFNNBA-YNZADRKLSA-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 ≤ 500395.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate with MolForge

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Related Compounds

dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 71752748
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19169299
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate
CID 162641099
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate
CID 135990644
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
CID 138756578
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate (CID 169447362) is dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate is CO[13C](=O)[13CH2][13CH2][13C@H](NC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)[13C](=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate?
The InChIKey is RXRWKOBMLFNNBA-YNZADRKLSA-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/i7+1,8+1,11+1,12+1,14+1.
What are the key properties of dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate?
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate has a molecular weight of 395.28 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-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate is sourced from PubChem (CID 169447362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).