[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate

C20H30N2O5S — CID 25354455

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H30N2O5S/c1-5-21(6-2)17-10-8-16(9-11-17)20(24)27-15(4)19(23)22(7-3)18-12-13-28(25,26)14-18/h8-11,15,18H,5-7,12-14H2,1-4H3/t15-,18-/m0/s1
InChIKeyJETGFDWDESOKFR-YJBOKZPZSA-N
MW410.54 g/mol
LogP2.11
Rot. Bonds8

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate (PubChem CID 25354455) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
PubChem CID25354455
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H30N2O5S/c1-5-21(6-2)17-10-8-16(9-11-17)20(24)27-15(4)19(23)22(7-3)18-12-13-28(25,26)14-18/h8-11,15,18H,5-7,12-14H2,1-4H3/t15-,18-/m0/s1
InChIKeyJETGFDWDESOKFR-YJBOKZPZSA-N
XLogP2.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate with MolForge

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[(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
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[(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] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601692
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 26004596
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate (CID 25354455) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The InChIKey is JETGFDWDESOKFR-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-5-21(6-2)17-10-8-16(9-11-17)20(24)27-15(4)19(23)22(7-3)18-12-13-28(25,26)14-18/h8-11,15,18H,5-7,12-14H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate has a molecular weight of 410.54 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate is sourced from PubChem (CID 25354455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).