3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid

C29H31NO3 — CID 155546635

IUPAC3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1cccc(-c2ccccc2)c1)C1CCCC1
InChIInChI=1S/C29H31NO3/c1-20-21(17-18-27(31)32)13-8-16-26(20)30-29(33)28(23-11-5-6-12-23)25-15-7-14-24(19-25)22-9-3-2-4-10-22/h2-4,7-10,13-16,19,23,28H,5-6,11-12,17-18H2,1H3,(H,30,33)(H,31,32)
InChIKeyQYQCFXNJHLCTBD-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.59
Rot. Bonds8

About 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 155546635) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID155546635
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1cccc(-c2ccccc2)c1)C1CCCC1
InChIInChI=1S/C29H31NO3/c1-20-21(17-18-27(31)32)13-8-16-26(20)30-29(33)28(23-11-5-6-12-23)25-15-7-14-24(19-25)22-9-3-2-4-10-22/h2-4,7-10,13-16,19,23,28H,5-6,11-12,17-18H2,1H3,(H,30,33)(H,31,32)
InChIKeyQYQCFXNJHLCTBD-UHFFFAOYSA-N
XLogP6.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid (CID 155546635) is 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1cccc(-c2ccccc2)c1)C1CCCC1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is QYQCFXNJHLCTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-20-21(17-18-27(31)32)13-8-16-26(20)30-29(33)28(23-11-5-6-12-23)25-15-7-14-24(19-25)22-9-3-2-4-10-22/h2-4,7-10,13-16,19,23,28H,5-6,11-12,17-18H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 441.57 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 155546635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).