[2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate

C25H33NO4S — CID 3579362

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H33NO4S/c1-16-3-5-20(6-4-16)22(27)15-30-23(28)21(7-8-31-2)26-24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,21H,7-15H2,1-2H3,(H,26,29)
InChIKeyFQSYHTKIVLMDGI-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.18
Rot. Bonds9

About [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate

[2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate (PubChem CID 3579362) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
PubChem CID3579362
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H33NO4S/c1-16-3-5-20(6-4-16)22(27)15-30-23(28)21(7-8-31-2)26-24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,21H,7-15H2,1-2H3,(H,26,29)
InChIKeyFQSYHTKIVLMDGI-UHFFFAOYSA-N
XLogP4.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate (CID 3579362) is [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is FQSYHTKIVLMDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-16-3-5-20(6-4-16)22(27)15-30-23(28)21(7-8-31-2)26-24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,21H,7-15H2,1-2H3,(H,26,29).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 443.61 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 3579362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).