dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C23H35NO9S — CID 141209366

IUPACdimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)C(CCCCOS(=O)(=O)c1ccc(C)cc1)CC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H35NO9S/c1-16-10-12-18(13-11-16)34(28,29)32-14-8-7-9-17(20(25)30-5)15-19(21(26)31-6)24-22(27)33-23(2,3)4/h10-13,17,19H,7-9,14-15H2,1-6H3,(H,24,27)
InChIKeyQVAVGZLMSOMQJD-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.12
Rot. Bonds12

About dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 141209366) has the molecular formula C23H35NO9S and a molecular weight of 501.60 g/mol. Its IUPAC name is dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID141209366
Molecular FormulaC23H35NO9S
Molecular Weight501.60 g/mol
Exact Mass501.20
IUPAC Namedimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)C(CCCCOS(=O)(=O)c1ccc(C)cc1)CC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H35NO9S/c1-16-10-12-18(13-11-16)34(28,29)32-14-8-7-9-17(20(25)30-5)15-19(21(26)31-6)24-22(27)33-23(2,3)4/h10-13,17,19H,7-9,14-15H2,1-6H3,(H,24,27)
InChIKeyQVAVGZLMSOMQJD-UHFFFAOYSA-N
XLogP3.12
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 141209366) is dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)C(CCCCOS(=O)(=O)c1ccc(C)cc1)CC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is QVAVGZLMSOMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO9S/c1-16-10-12-18(13-11-16)34(28,29)32-14-8-7-9-17(20(25)30-5)15-19(21(26)31-6)24-22(27)33-23(2,3)4/h10-13,17,19H,7-9,14-15H2,1-6H3,(H,24,27).
What are the key properties of dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 501.60 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 141209366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).