[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

C20H25N3O5S — CID 8959176

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1ccc2nc(C)c(C)nc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O5S/c1-5-23(16-8-9-29(26,27)11-16)19(24)14(4)28-20(25)15-6-7-17-18(10-15)22-13(3)12(2)21-17/h6-7,10,14,16H,5,8-9,11H2,1-4H3/t14-,16+/m1/s1
InChIKeyCMBIWUVWUCFAKR-ZBFHGGJFSA-N
MW419.50 g/mol
LogP1.83
Rot. Bonds5

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8959176) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8959176
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1ccc2nc(C)c(C)nc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O5S/c1-5-23(16-8-9-29(26,27)11-16)19(24)14(4)28-20(25)15-6-7-17-18(10-15)22-13(3)12(2)21-17/h6-7,10,14,16H,5,8-9,11H2,1-4H3/t14-,16+/m1/s1
InChIKeyCMBIWUVWUCFAKR-ZBFHGGJFSA-N
XLogP1.83
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55421030
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601692
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26006717
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 26004596

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8959176) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is CCN(C(=O)[C@@H](C)OC(=O)c1ccc2nc(C)c(C)nc2c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is CMBIWUVWUCFAKR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-5-23(16-8-9-29(26,27)11-16)19(24)14(4)28-20(25)15-6-7-17-18(10-15)22-13(3)12(2)21-17/h6-7,10,14,16H,5,8-9,11H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8959176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).