3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid

C28H30N2O3 — CID 155510868

IUPAC3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2ccncc2)cc1)C1CCCC1
InChIInChI=1S/C28H30N2O3/c1-19-20(13-14-26(31)32)7-4-8-25(19)30-28(33)27(23-5-2-3-6-23)24-11-9-21(10-12-24)22-15-17-29-18-16-22/h4,7-12,15-18,23,27H,2-3,5-6,13-14H2,1H3,(H,30,33)(H,31,32)
InChIKeyRGZYJWLPQOWJHJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.99
Rot. Bonds8

About 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 155510868) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID155510868
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2ccncc2)cc1)C1CCCC1
InChIInChI=1S/C28H30N2O3/c1-19-20(13-14-26(31)32)7-4-8-25(19)30-28(33)27(23-5-2-3-6-23)24-11-9-21(10-12-24)22-15-17-29-18-16-22/h4,7-12,15-18,23,27H,2-3,5-6,13-14H2,1H3,(H,30,33)(H,31,32)
InChIKeyRGZYJWLPQOWJHJ-UHFFFAOYSA-N
XLogP5.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid (CID 155510868) is 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2ccncc2)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is RGZYJWLPQOWJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19-20(13-14-26(31)32)7-4-8-25(19)30-28(33)27(23-5-2-3-6-23)24-11-9-21(10-12-24)22-15-17-29-18-16-22/h4,7-12,15-18,23,27H,2-3,5-6,13-14H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 442.56 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-(4-pyridin-4-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 155510868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).