pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate

C21H35NO3 — CID 11371517

IUPACpentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate
SMILESCCCCCOC(=O)CCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H35NO3/c1-2-3-4-8-25-20(24)6-5-7-22-19(23)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-18H,2-15H2,1H3,(H,22,23)
InChIKeyCCCOOYCRCFKOBH-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.22
Rot. Bonds10

About pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate

pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate (PubChem CID 11371517) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namepentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate
PubChem CID11371517
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Namepentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate
SMILESCCCCCOC(=O)CCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H35NO3/c1-2-3-4-8-25-20(24)6-5-7-22-19(23)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-18H,2-15H2,1H3,(H,22,23)
InChIKeyCCCOOYCRCFKOBH-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.22
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 pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate?
The IUPAC name of pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate (CID 11371517) is pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate.
What is the SMILES notation for pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate?
The canonical SMILES for pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate is CCCCCOC(=O)CCCNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate?
The InChIKey is CCCOOYCRCFKOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-2-3-4-8-25-20(24)6-5-7-22-19(23)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-18H,2-15H2,1H3,(H,22,23).
What are the key properties of pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate?
pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate has a molecular weight of 349.52 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[2-(1-adamantyl)acetyl]amino]butanoate is sourced from PubChem (CID 11371517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).