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

C28H30N2O3 — CID 155525752

IUPAC3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)[C@@H](c1ccc(-c2cccnc2)cc1)C1CCCC1
InChIInChI=1S/C28H30N2O3/c1-19-20(15-16-26(31)32)8-4-10-25(19)30-28(33)27(22-6-2-3-7-22)23-13-11-21(12-14-23)24-9-5-17-29-18-24/h4-5,8-14,17-18,22,27H,2-3,6-7,15-16H2,1H3,(H,30,33)(H,31,32)/t27-/m1/s1
InChIKeyWJUCIXIGHFBKRK-HHHXNRCGSA-N
MW442.56 g/mol
LogP5.99
Rot. Bonds8

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

3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 155525752) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID155525752
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)[C@@H](c1ccc(-c2cccnc2)cc1)C1CCCC1
InChIInChI=1S/C28H30N2O3/c1-19-20(15-16-26(31)32)8-4-10-25(19)30-28(33)27(22-6-2-3-7-22)23-13-11-21(12-14-23)24-9-5-17-29-18-24/h4-5,8-14,17-18,22,27H,2-3,6-7,15-16H2,1H3,(H,30,33)(H,31,32)/t27-/m1/s1
InChIKeyWJUCIXIGHFBKRK-HHHXNRCGSA-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-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid (CID 155525752) is 3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)[C@@H](c1ccc(-c2cccnc2)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is WJUCIXIGHFBKRK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19-20(15-16-26(31)32)8-4-10-25(19)30-28(33)27(22-6-2-3-7-22)23-13-11-21(12-14-23)24-9-5-17-29-18-24/h4-5,8-14,17-18,22,27H,2-3,6-7,15-16H2,1H3,(H,30,33)(H,31,32)/t27-/m1/s1.
What are the key properties of 3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-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-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 155525752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).