[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

C19H24N2O6S — CID 9132964

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1N1CCCC1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N2O6S/c1-2-20(14-9-11-28(25,26)13-14)18(23)12-27-19(24)15-6-3-4-7-16(15)21-10-5-8-17(21)22/h3-4,6-7,14H,2,5,8-13H2,1H3/t14-/m0/s1
InChIKeyPRQDFMJTASYDGW-AWEZNQCLSA-N
MW408.48 g/mol
LogP1.01
Rot. Bonds6

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9132964) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9132964
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1N1CCCC1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N2O6S/c1-2-20(14-9-11-28(25,26)13-14)18(23)12-27-19(24)15-6-3-4-7-16(15)21-10-5-8-17(21)22/h3-4,6-7,14H,2,5,8-13H2,1H3/t14-/m0/s1
InChIKeyPRQDFMJTASYDGW-AWEZNQCLSA-N
XLogP1.01
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132894
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133951
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4261136
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153210
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602776
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133931
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2494720
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9132964) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is CCN(C(=O)COC(=O)c1ccccc1N1CCCC1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is PRQDFMJTASYDGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-2-20(14-9-11-28(25,26)13-14)18(23)12-27-19(24)15-6-3-4-7-16(15)21-10-5-8-17(21)22/h3-4,6-7,14H,2,5,8-13H2,1H3/t14-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 408.48 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 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-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9132964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).