phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate

C24H31NO4S — CID 12005065

IUPACphenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C24H31NO4S/c1-30-8-7-20(22(27)29-15-21(26)19-5-3-2-4-6-19)25-23(28)24-12-16-9-17(13-24)11-18(10-16)14-24/h2-6,16-18,20H,7-15H2,1H3,(H,25,28)
InChIKeyLEQVEKMKXOEAKE-UHFFFAOYSA-N
MW429.58 g/mol
LogP3.87
Rot. Bonds9

About phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate

phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate (PubChem CID 12005065) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namephenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
PubChem CID12005065
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Namephenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C24H31NO4S/c1-30-8-7-20(22(27)29-15-21(26)19-5-3-2-4-6-19)25-23(28)24-12-16-9-17(13-24)11-18(10-16)14-24/h2-6,16-18,20H,7-15H2,1H3,(H,25,28)
InChIKeyLEQVEKMKXOEAKE-UHFFFAOYSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate (CID 12005065) is phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is LEQVEKMKXOEAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-30-8-7-20(22(27)29-15-21(26)19-5-3-2-4-6-19)25-23(28)24-12-16-9-17(13-24)11-18(10-16)14-24/h2-6,16-18,20H,7-15H2,1H3,(H,25,28).
What are the key properties of phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 429.58 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 12005065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).