[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

C17H23NO6S2 — CID 9385162

IUPAC[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S2/c1-12(16(19)18-8-9-23-2)24-17(20)14-5-3-4-6-15(14)25-13-7-10-26(21,22)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyKLITUIMIJWRDSK-CHWSQXEVSA-N
MW401.51 g/mol
LogP1.27
Rot. Bonds8

About [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 9385162) has the molecular formula C17H23NO6S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID9385162
Molecular FormulaC17H23NO6S2
Molecular Weight401.51 g/mol
Exact Mass401.10
IUPAC Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S2/c1-12(16(19)18-8-9-23-2)24-17(20)14-5-3-4-6-15(14)25-13-7-10-26(21,22)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyKLITUIMIJWRDSK-CHWSQXEVSA-N
XLogP1.27
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665610
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959430
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959431
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 45351416
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 26820093
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 9385162) is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is COCCNC(=O)[C@@H](C)OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is KLITUIMIJWRDSK-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23NO6S2/c1-12(16(19)18-8-9-23-2)24-17(20)14-5-3-4-6-15(14)25-13-7-10-26(21,22)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 401.51 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 9385162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).