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

C21H23NO4S2 — CID 9063449

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccccc2C2SCCS2)cc1
InChIInChI=1S/C21H23NO4S2/c1-14-7-9-16(10-8-14)22-20(24)15(2)26-19(23)13-25-18-6-4-3-5-17(18)21-27-11-12-28-21/h3-10,15,21H,11-13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyZCCOACNMZZDHTH-HNNXBMFYSA-N
MW417.55 g/mol
LogP4.42
Rot. Bonds7

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate (PubChem CID 9063449) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
PubChem CID9063449
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccccc2C2SCCS2)cc1
InChIInChI=1S/C21H23NO4S2/c1-14-7-9-16(10-8-14)22-20(24)15(2)26-19(23)13-25-18-6-4-3-5-17(18)21-27-11-12-28-21/h3-10,15,21H,11-13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyZCCOACNMZZDHTH-HNNXBMFYSA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 8976506
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 2593227
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981984
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854094
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779350
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2554104
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526697
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524461
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274527
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609162
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767667

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate (CID 9063449) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccccc2C2SCCS2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The InChIKey is ZCCOACNMZZDHTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-14-7-9-16(10-8-14)22-20(24)15(2)26-19(23)13-25-18-6-4-3-5-17(18)21-27-11-12-28-21/h3-10,15,21H,11-13H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate has a molecular weight of 417.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate is sourced from PubChem (CID 9063449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).