[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate

C26H35NO6S — CID 22507340

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CSNC(=O)OCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O
InChIInChI=1S/C26H35NO6S/c1-17-7-8-19(11-18(17)2)12-21(14-32-24(29)26(3,4)5)15-33-25(30)27-34-16-20-9-10-22(28)23(13-20)31-6/h7-11,13,21,28H,12,14-16H2,1-6H3,(H,27,30)
InChIKeyAKVGNYCXKKMABG-UHFFFAOYSA-N
MW489.63 g/mol
LogP5.34
Rot. Bonds10

About [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate (PubChem CID 22507340) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate
PubChem CID22507340
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CSNC(=O)OCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O
InChIInChI=1S/C26H35NO6S/c1-17-7-8-19(11-18(17)2)12-21(14-32-24(29)26(3,4)5)15-33-25(30)27-34-16-20-9-10-22(28)23(13-20)31-6/h7-11,13,21,28H,12,14-16H2,1-6H3,(H,27,30)
InChIKeyAKVGNYCXKKMABG-UHFFFAOYSA-N
XLogP5.34
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 10115388
[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
CID 21035535
(4-hydroxy-3-methoxyphenyl)methylsulfanylurea
CID 174594215
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507393
[2-[[[4-(2-azidoethoxy)-3-methoxyphenyl]methoxycarbothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 91429895
[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507327
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate
CID 139248253
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate (CID 22507340) is [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate is COc1cc(CSNC(=O)OCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate?
The InChIKey is AKVGNYCXKKMABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-17-7-8-19(11-18(17)2)12-21(14-32-24(29)26(3,4)5)15-33-25(30)27-34-16-20-9-10-22(28)23(13-20)31-6/h7-11,13,21,28H,12,14-16H2,1-6H3,(H,27,30).
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate has a molecular weight of 489.63 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22507340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).