dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate

C26H27NO7S — CID 87297247

IUPACdibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
SMILESCS(=O)(=O)Oc1ccc(C(CC(=O)OCc2ccccc2)C(N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO7S/c1-35(30,31)34-22-14-12-21(13-15-22)23(16-24(28)32-17-19-8-4-2-5-9-19)25(27)26(29)33-18-20-10-6-3-7-11-20/h2-15,23,25H,16-18,27H2,1H3
InChIKeyXSSKWWJVCGSDLK-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.31
Rot. Bonds11

About dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate

dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate (PubChem CID 87297247) has the molecular formula C26H27NO7S and a molecular weight of 497.57 g/mol. Its IUPAC name is dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
PubChem CID87297247
Molecular FormulaC26H27NO7S
Molecular Weight497.57 g/mol
Exact Mass497.15
IUPAC Namedibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
SMILESCS(=O)(=O)Oc1ccc(C(CC(=O)OCc2ccccc2)C(N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO7S/c1-35(30,31)34-22-14-12-21(13-15-22)23(16-24(28)32-17-19-8-4-2-5-9-19)25(27)26(29)33-18-20-10-6-3-7-11-20/h2-15,23,25H,16-18,27H2,1H3
InChIKeyXSSKWWJVCGSDLK-UHFFFAOYSA-N
XLogP3.31
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
CID 87296889
1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87298200
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
CID 87298007
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
[(1R,2R)-4-oxo-1,2-diphenyl-4-phenylmethoxybutyl]azanium chloride
CID 11257534

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate?
The IUPAC name of dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate (CID 87297247) is dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate.
What is the SMILES notation for dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate?
The canonical SMILES for dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate is CS(=O)(=O)Oc1ccc(C(CC(=O)OCc2ccccc2)C(N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate?
The InChIKey is XSSKWWJVCGSDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7S/c1-35(30,31)34-22-14-12-21(13-15-22)23(16-24(28)32-17-19-8-4-2-5-9-19)25(27)26(29)33-18-20-10-6-3-7-11-20/h2-15,23,25H,16-18,27H2,1H3.
What are the key properties of dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate?
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate has a molecular weight of 497.57 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate is sourced from PubChem (CID 87297247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).