[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

C16H21NO4S2 — CID 8851040

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H21NO4S2/c1-11(14(18)17-7-8-20-2)21-15(19)12-3-5-13(6-4-12)16-22-9-10-23-16/h3-6,11,16H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyHWQSUCOMVSXOPM-NSHDSACASA-N
MW355.48 g/mol
LogP2.47
Rot. Bonds7

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8851040) has the molecular formula C16H21NO4S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID8851040
Molecular FormulaC16H21NO4S2
Molecular Weight355.48 g/mol
Exact Mass355.09
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H21NO4S2/c1-11(14(18)17-7-8-20-2)21-15(19)12-3-5-13(6-4-12)16-22-9-10-23-16/h3-6,11,16H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyHWQSUCOMVSXOPM-NSHDSACASA-N
XLogP2.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851137
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851162
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744361
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744178
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8595549
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851072
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851228
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914639
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914640

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (CID 8851040) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is COCCNC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is HWQSUCOMVSXOPM-NSHDSACASA-N. The full InChI is InChI=1S/C16H21NO4S2/c1-11(14(18)17-7-8-20-2)21-15(19)12-3-5-13(6-4-12)16-22-9-10-23-16/h3-6,11,16H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 355.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8851040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).