[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

C16H21NO5S2 — CID 8959430

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S2/c1-3-23-14-7-5-4-6-13(14)16(19)22-11(2)15(18)17-12-8-9-24(20,21)10-12/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyNZZDBSNYYJHYTG-NWDGAFQWSA-N
MW371.48 g/mol
LogP1.65
Rot. Bonds6

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (PubChem CID 8959430) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
PubChem CID8959430
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S2/c1-3-23-14-7-5-4-6-13(14)16(19)22-11(2)15(18)17-12-8-9-24(20,21)10-12/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyNZZDBSNYYJHYTG-NWDGAFQWSA-N
XLogP1.65
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate with MolForge

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959431
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658606
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977380
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309814
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959484
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665610
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738386
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658426
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975363
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960023
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959481

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (CID 8959430) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The InChIKey is NZZDBSNYYJHYTG-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21NO5S2/c1-3-23-14-7-5-4-6-13(14)16(19)22-11(2)15(18)17-12-8-9-24(20,21)10-12/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate has a molecular weight of 371.48 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is sourced from PubChem (CID 8959430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).