[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

C23H35NO9S — CID 87423248

IUPAC[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCCCCC(=O)OC(OC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O)c1ccccc1
InChIInChI=1S/C23H35NO9S/c1-5-6-13-19(26)32-22(18-11-8-7-9-12-18)33-21(28)20(27)23(3,4)16-31-34(29,30)15-10-14-24-17(2)25/h7-9,11-12,20,22,27H,5-6,10,13-16H2,1-4H3,(H,24,25)/t20-,22?/m0/s1
InChIKeyZBSAMZYHQCLWOF-AIBWNMTMSA-N
MW501.60 g/mol
LogP2.22
Rot. Bonds15

About [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 87423248) has the molecular formula C23H35NO9S and a molecular weight of 501.60 g/mol. Its IUPAC name is [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID87423248
Molecular FormulaC23H35NO9S
Molecular Weight501.60 g/mol
Exact Mass501.20
IUPAC Name[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCCCCC(=O)OC(OC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O)c1ccccc1
InChIInChI=1S/C23H35NO9S/c1-5-6-13-19(26)32-22(18-11-8-7-9-12-18)33-21(28)20(27)23(3,4)16-31-34(29,30)15-10-14-24-17(2)25/h7-9,11-12,20,22,27H,5-6,10,13-16H2,1-4H3,(H,24,25)/t20-,22?/m0/s1
InChIKeyZBSAMZYHQCLWOF-AIBWNMTMSA-N
XLogP2.22
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (CID 87423248) is [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is CCCCC(=O)OC(OC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O)c1ccccc1.
What is the InChIKey of [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is ZBSAMZYHQCLWOF-AIBWNMTMSA-N. The full InChI is InChI=1S/C23H35NO9S/c1-5-6-13-19(26)32-22(18-11-8-7-9-12-18)33-21(28)20(27)23(3,4)16-31-34(29,30)15-10-14-24-17(2)25/h7-9,11-12,20,22,27H,5-6,10,13-16H2,1-4H3,(H,24,25)/t20-,22?/m0/s1.
What are the key properties of [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 501.60 g/mol, XLogP of 2.22, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 87423248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).