dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate

C22H26O7S — CID 86606020

IUPACdibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate
SMILESCCC[C@H](OS(C)(=O)=O)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26O7S/c1-3-10-19(29-30(2,25)26)20(21(23)27-15-17-11-6-4-7-12-17)22(24)28-16-18-13-8-5-9-14-18/h4-9,11-14,19-20H,3,10,15-16H2,1-2H3/t19-/m0/s1
InChIKeyZGTJLZYKLBDUTH-IBGZPJMESA-N
MW434.51 g/mol
LogP3.23
Rot. Bonds11

About dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate

dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate (PubChem CID 86606020) has the molecular formula C22H26O7S and a molecular weight of 434.51 g/mol. Its IUPAC name is dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate
PubChem CID86606020
Molecular FormulaC22H26O7S
Molecular Weight434.51 g/mol
Exact Mass434.14
IUPAC Namedibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate
SMILESCCC[C@H](OS(C)(=O)=O)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26O7S/c1-3-10-19(29-30(2,25)26)20(21(23)27-15-17-11-6-4-7-12-17)22(24)28-16-18-13-8-5-9-14-18/h4-9,11-14,19-20H,3,10,15-16H2,1-2H3/t19-/m0/s1
InChIKeyZGTJLZYKLBDUTH-IBGZPJMESA-N
XLogP3.23
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl 2-formylpentanoate
CID 173416593
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
benzyl 2-butylhexanoate
CID 175287311
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
benzyl 2-propyldecanoate
CID 175305414
benzyl 3,3-dimethyl-2-propylpentanoate
CID 170003453
(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate
CID 57236397
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174251268

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate (CID 86606020) is dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate is CCC[C@H](OS(C)(=O)=O)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate?
The InChIKey is ZGTJLZYKLBDUTH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26O7S/c1-3-10-19(29-30(2,25)26)20(21(23)27-15-17-11-6-4-7-12-17)22(24)28-16-18-13-8-5-9-14-18/h4-9,11-14,19-20H,3,10,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate?
dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate has a molecular weight of 434.51 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate is sourced from PubChem (CID 86606020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).