[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate

C23H28N2O8S — CID 19880670

IUPAC[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(C(=O)CN(C)C(=O)OCc2ccccc2)ccc1OS(=O)(=O)N(C)C
InChIInChI=1S/C23H28N2O8S/c1-16(2)22(27)32-21-13-18(11-12-20(21)33-34(29,30)24(3)4)19(26)14-25(5)23(28)31-15-17-9-7-6-8-10-17/h6-13,16H,14-15H2,1-5H3
InChIKeyOMCSDXGTWQUXMV-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.88
Rot. Bonds10

About [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate

[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate (PubChem CID 19880670) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate
PubChem CID19880670
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(C(=O)CN(C)C(=O)OCc2ccccc2)ccc1OS(=O)(=O)N(C)C
InChIInChI=1S/C23H28N2O8S/c1-16(2)22(27)32-21-13-18(11-12-20(21)33-34(29,30)24(3)4)19(26)14-25(5)23(28)31-15-17-9-7-6-8-10-17/h6-13,16H,14-15H2,1-5H3
InChIKeyOMCSDXGTWQUXMV-UHFFFAOYSA-N
XLogP2.88
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate
CID 54485274
benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate
CID 70445524
2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate
CID 21465997
[5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 19880685
[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate
CID 54271109
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate
CID 170993973
methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 159883769
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate (CID 19880670) is [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1cc(C(=O)CN(C)C(=O)OCc2ccccc2)ccc1OS(=O)(=O)N(C)C.
What is the InChIKey of [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate?
The InChIKey is OMCSDXGTWQUXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-16(2)22(27)32-21-13-18(11-12-20(21)33-34(29,30)24(3)4)19(26)14-25(5)23(28)31-15-17-9-7-6-8-10-17/h6-13,16H,14-15H2,1-5H3.
What are the key properties of [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate?
[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate has a molecular weight of 492.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 19880670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).