benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C25H25NO6S — CID 87297577

IUPACbenzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCC(=O)NCC(C(=O)OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H25NO6S/c1-18-11-13-23(14-12-18)33(29,30)32-22-10-6-9-21(15-22)24(16-26-19(2)27)25(28)31-17-20-7-4-3-5-8-20/h3-15,24H,16-17H2,1-2H3,(H,26,27)
InChIKeySEVJKDXKFUYAMP-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.73
Rot. Bonds9

About benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate

benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 87297577) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID87297577
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Namebenzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCC(=O)NCC(C(=O)OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H25NO6S/c1-18-11-13-23(14-12-18)33(29,30)32-22-10-6-9-21(15-22)24(16-26-19(2)27)25(28)31-17-20-7-4-3-5-8-20/h3-15,24H,16-17H2,1-2H3,(H,26,27)
InChIKeySEVJKDXKFUYAMP-UHFFFAOYSA-N
XLogP3.73
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87296983
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587

Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 87297577) is benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate is CC(=O)NCC(C(=O)OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is SEVJKDXKFUYAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-18-11-13-23(14-12-18)33(29,30)32-22-10-6-9-21(15-22)24(16-26-19(2)27)25(28)31-17-20-7-4-3-5-8-20/h3-15,24H,16-17H2,1-2H3,(H,26,27).
What are the key properties of benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 467.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 87297577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).