4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid

C24H39NO4S — CID 10550959

IUPAC4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H39NO4S/c1-5-7-9-15-25(16-10-8-6-2)24(28)21(12-14-23(26)27)18-30(29)22-13-11-19(3)20(4)17-22/h11,13,17,21H,5-10,12,14-16,18H2,1-4H3,(H,26,27)
InChIKeyLOBVDTHAUQDXAQ-UHFFFAOYSA-N
MW437.65 g/mol
LogP5.10
Rot. Bonds15

About 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid

4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid (PubChem CID 10550959) has the molecular formula C24H39NO4S and a molecular weight of 437.65 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
PubChem CID10550959
Molecular FormulaC24H39NO4S
Molecular Weight437.65 g/mol
Exact Mass437.26
IUPAC Name4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H39NO4S/c1-5-7-9-15-25(16-10-8-6-2)24(28)21(12-14-23(26)27)18-30(29)22-13-11-19(3)20(4)17-22/h11,13,17,21H,5-10,12,14-16,18H2,1-4H3,(H,26,27)
InChIKeyLOBVDTHAUQDXAQ-UHFFFAOYSA-N
XLogP5.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid (CID 10550959) is 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)C(CCC(=O)O)CS(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
The InChIKey is LOBVDTHAUQDXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4S/c1-5-7-9-15-25(16-10-8-6-2)24(28)21(12-14-23(26)27)18-30(29)22-13-11-19(3)20(4)17-22/h11,13,17,21H,5-10,12,14-16,18H2,1-4H3,(H,26,27).
What are the key properties of 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid?
4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid has a molecular weight of 437.65 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10550959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).