[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate

C17H23NO3S2 — CID 7744279

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H23NO3S2/c1-3-4-12(2)18-15(19)11-21-16(20)13-5-7-14(8-6-13)17-22-9-10-23-17/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyHMXZIULFTRXGKA-LBPRGKRZSA-N
MW353.51 g/mol
LogP3.63
Rot. Bonds7

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744279) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744279
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H23NO3S2/c1-3-4-12(2)18-15(19)11-21-16(20)13-5-7-14(8-6-13)17-22-9-10-23-17/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyHMXZIULFTRXGKA-LBPRGKRZSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744216
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40556660
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744480
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744282

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744279) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate is CCC[C@H](C)NC(=O)COC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is HMXZIULFTRXGKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-3-4-12(2)18-15(19)11-21-16(20)13-5-7-14(8-6-13)17-22-9-10-23-17/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 353.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).