[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate

C16H21NO4S2 — CID 8914154

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate
SMILESCCNC(=O)[C@H](C)OC(=O)COc1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H21NO4S2/c1-3-17-15(19)11(2)21-14(18)10-20-13-6-4-12(5-7-13)16-22-8-9-23-16/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyHVIPUVJGEOCQSX-NSHDSACASA-N
MW355.48 g/mol
LogP2.61
Rot. Bonds7

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate (PubChem CID 8914154) has the molecular formula C16H21NO4S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate
PubChem CID8914154
Molecular FormulaC16H21NO4S2
Molecular Weight355.48 g/mol
Exact Mass355.09
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate
SMILESCCNC(=O)[C@H](C)OC(=O)COc1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H21NO4S2/c1-3-17-15(19)11(2)21-14(18)10-20-13-6-4-12(5-7-13)16-22-8-9-23-16/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyHVIPUVJGEOCQSX-NSHDSACASA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate with MolForge

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 8601395
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851137
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
CID 51578802
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 9272416
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750592
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 7839751
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 9428045
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744221
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598174

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate (CID 8914154) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate is CCNC(=O)[C@H](C)OC(=O)COc1ccc(C2SCCS2)cc1.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate?
The InChIKey is HVIPUVJGEOCQSX-NSHDSACASA-N. The full InChI is InChI=1S/C16H21NO4S2/c1-3-17-15(19)11(2)21-14(18)10-20-13-6-4-12(5-7-13)16-22-8-9-23-16/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate has a molecular weight of 355.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate is sourced from PubChem (CID 8914154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).