[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate

C17H21FN2O6S — CID 8013835

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCCN(C(=O)COC(=O)CNC(=O)c1ccccc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21FN2O6S/c1-2-20(12-7-8-27(24,25)11-12)15(21)10-26-16(22)9-19-17(23)13-5-3-4-6-14(13)18/h3-6,12H,2,7-11H2,1H3,(H,19,23)/t12-/m0/s1
InChIKeyGARPTHFUOCSOBG-LBPRGKRZSA-N
MW400.43 g/mol
LogP0.13
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 8013835) has the molecular formula C17H21FN2O6S and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID8013835
Molecular FormulaC17H21FN2O6S
Molecular Weight400.43 g/mol
Exact Mass400.11
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCCN(C(=O)COC(=O)CNC(=O)c1ccccc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21FN2O6S/c1-2-20(12-7-8-27(24,25)11-12)15(21)10-26-16(22)9-19-17(23)13-5-3-4-6-14(13)18/h3-6,12H,2,7-11H2,1H3,(H,19,23)/t12-/m0/s1
InChIKeyGARPTHFUOCSOBG-LBPRGKRZSA-N
XLogP0.13
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808018
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 55368122
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 41183838
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41101887
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
CID 40919641
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363946
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153210
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 112994249
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7042884

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate (CID 8013835) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate is CCN(C(=O)COC(=O)CNC(=O)c1ccccc1F)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The InChIKey is GARPTHFUOCSOBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN2O6S/c1-2-20(12-7-8-27(24,25)11-12)15(21)10-26-16(22)9-19-17(23)13-5-3-4-6-14(13)18/h3-6,12H,2,7-11H2,1H3,(H,19,23)/t12-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate has a molecular weight of 400.43 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8013835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).