[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

C19H27NO7S — CID 8985511

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)ccc1OC
InChIInChI=1S/C19H27NO7S/c1-5-20(15-9-10-28(23,24)12-15)18(21)13(3)27-19(22)14-7-8-16(25-4)17(11-14)26-6-2/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3/t13-,15+/m1/s1
InChIKeyUPYDGWMUUBELRC-HIFRSBDPSA-N
MW413.49 g/mol
LogP1.67
Rot. Bonds8

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (PubChem CID 8985511) has the molecular formula C19H27NO7S and a molecular weight of 413.49 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
PubChem CID8985511
Molecular FormulaC19H27NO7S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)ccc1OC
InChIInChI=1S/C19H27NO7S/c1-5-20(15-9-10-28(23,24)12-15)18(21)13(3)27-19(22)14-7-8-16(25-4)17(11-14)26-6-2/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3/t13-,15+/m1/s1
InChIKeyUPYDGWMUUBELRC-HIFRSBDPSA-N
XLogP1.67
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 26004596
[(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] 2-(3,4-dimethoxyphenyl)acetate
CID 25480289
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601692
[(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] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide
CID 110300976
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976408
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (CID 8985511) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)ccc1OC.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is UPYDGWMUUBELRC-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H27NO7S/c1-5-20(15-9-10-28(23,24)12-15)18(21)13(3)27-19(22)14-7-8-16(25-4)17(11-14)26-6-2/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 413.49 g/mol, XLogP of 1.67, 8 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] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8985511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).