[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

C21H30N2O7S2 — CID 26004731

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O7S2/c1-3-23(18-10-13-31(26,27)15-18)20(24)16(2)30-21(25)17-8-7-9-19(14-17)32(28,29)22-11-5-4-6-12-22/h7-9,14,16,18H,3-6,10-13,15H2,1-2H3/t16-,18-/m0/s1
InChIKeyPDEXFMNEBSVBDG-WMZOPIPTSA-N
MW486.61 g/mol
LogP1.44
Rot. Bonds7

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 26004731) has the molecular formula C21H30N2O7S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID26004731
Molecular FormulaC21H30N2O7S2
Molecular Weight486.61 g/mol
Exact Mass486.15
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O7S2/c1-3-23(18-10-13-31(26,27)15-18)20(24)16(2)30-21(25)17-8-7-9-19(14-17)32(28,29)22-11-5-4-6-12-22/h7-9,14,16,18H,3-6,10-13,15H2,1-2H3/t16-,18-/m0/s1
InChIKeyPDEXFMNEBSVBDG-WMZOPIPTSA-N
XLogP1.44
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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] 3-(methylsulfamoyl)benzoate
CID 26006717
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3397034
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 40774867
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (CID 26004731) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate is CCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PDEXFMNEBSVBDG-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H30N2O7S2/c1-3-23(18-10-13-31(26,27)15-18)20(24)16(2)30-21(25)17-8-7-9-19(14-17)32(28,29)22-11-5-4-6-12-22/h7-9,14,16,18H,3-6,10-13,15H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 486.61 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 26004731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).