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

C25H25NO6S — CID 23034159

IUPACbenzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCC(=O)NC(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO6S/c1-18-8-14-23(15-9-18)33(29,30)32-22-12-10-20(11-13-22)16-24(26-19(2)27)25(28)31-17-21-6-4-3-5-7-21/h3-15,24H,16-17H2,1-2H3,(H,26,27)
InChIKeyLJOJIJZFRSEILQ-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.55
Rot. Bonds9

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

benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 23034159) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID23034159
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Namebenzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCC(=O)NC(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO6S/c1-18-8-14-23(15-9-18)33(29,30)32-22-12-10-20(11-13-22)16-24(26-19(2)27)25(28)31-17-21-6-4-3-5-7-21/h3-15,24H,16-17H2,1-2H3,(H,26,27)
InChIKeyLJOJIJZFRSEILQ-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 23034159) is benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is CC(=O)NC(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is LJOJIJZFRSEILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-18-8-14-23(15-9-18)33(29,30)32-22-12-10-20(11-13-22)16-24(26-19(2)27)25(28)31-17-21-6-4-3-5-7-21/h3-15,24H,16-17H2,1-2H3,(H,26,27).
What are the key properties of benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 467.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 23034159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).