1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate

C25H39NO9S — CID 22954486

IUPAC1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OC)C(=O)OCCCO)C(=O)NCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H39NO9S/c1-7-19(21(28)26-17-35-36(31,32)20-11-9-18(2)10-12-20)15-25(5,23(30)34-14-8-13-27)16-24(3,4)22(29)33-6/h9-12,19,27H,7-8,13-17H2,1-6H3,(H,26,28)
InChIKeyXUVMMPSAQYKQEC-UHFFFAOYSA-N
MW529.65 g/mol
LogP2.71
Rot. Bonds15

About 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate

1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate (PubChem CID 22954486) has the molecular formula C25H39NO9S and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate.

Molecular Properties

Compound Name1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate
PubChem CID22954486
Molecular FormulaC25H39NO9S
Molecular Weight529.65 g/mol
Exact Mass529.23
IUPAC Name1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OC)C(=O)OCCCO)C(=O)NCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H39NO9S/c1-7-19(21(28)26-17-35-36(31,32)20-11-9-18(2)10-12-20)15-25(5,23(30)34-14-8-13-27)16-24(3,4)22(29)33-6/h9-12,19,27H,7-8,13-17H2,1-6H3,(H,26,28)
InChIKeyXUVMMPSAQYKQEC-UHFFFAOYSA-N
XLogP2.71
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-O-(3-hydroxypropyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 59113789
5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
CID 59113787
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20577546
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 135387471
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate?
The IUPAC name of 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate (CID 22954486) is 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate.
What is the SMILES notation for 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate?
The canonical SMILES for 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate is CCC(CC(C)(CC(C)(C)C(=O)OC)C(=O)OCCCO)C(=O)NCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate?
The InChIKey is XUVMMPSAQYKQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO9S/c1-7-19(21(28)26-17-35-36(31,32)20-11-9-18(2)10-12-20)15-25(5,23(30)34-14-8-13-27)16-24(3,4)22(29)33-6/h9-12,19,27H,7-8,13-17H2,1-6H3,(H,26,28).
What are the key properties of 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate?
1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate has a molecular weight of 529.65 g/mol, XLogP of 2.71, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate is sourced from PubChem (CID 22954486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).