3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid

C25H33NO4 — CID 4077401

IUPAC3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C25H33NO4/c27-23(28)12-22(19-5-7-21(8-6-19)30-20-3-1-2-4-20)26-24(29)25-13-16-9-17(14-25)11-18(10-16)15-25/h5-8,16-18,20,22H,1-4,9-15H2,(H,26,29)(H,27,28)
InChIKeyCKGFSJKOUFSHNS-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.86
Rot. Bonds7

About 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid

3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid (PubChem CID 4077401) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid
PubChem CID4077401
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C25H33NO4/c27-23(28)12-22(19-5-7-21(8-6-19)30-20-3-1-2-4-20)26-24(29)25-13-16-9-17(14-25)11-18(10-16)15-25/h5-8,16-18,20,22H,1-4,9-15H2,(H,26,29)(H,27,28)
InChIKeyCKGFSJKOUFSHNS-UHFFFAOYSA-N
XLogP4.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid 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 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid?
The IUPAC name of 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid (CID 4077401) is 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid is O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid?
The InChIKey is CKGFSJKOUFSHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c27-23(28)12-22(19-5-7-21(8-6-19)30-20-3-1-2-4-20)26-24(29)25-13-16-9-17(14-25)11-18(10-16)15-25/h5-8,16-18,20,22H,1-4,9-15H2,(H,26,29)(H,27,28).
What are the key properties of 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid?
3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid has a molecular weight of 411.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)-3-(4-cyclopentyloxyphenyl)propanoic acid is sourced from PubChem (CID 4077401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).