3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid

C28H29N3O4 — CID 10479888

IUPAC3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(C2CCCN(c3ccc(CCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C28H29N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-22-13-11-21(12-14-22)24-6-4-18-31(27(24)34)23-15-8-20(9-16-23)10-17-26(32)33/h2-3,5,7-9,11-16,24H,4,6,10,17-18H2,1H3,(H,32,33)(H2,29,30,35)
InChIKeyWJLWQJAXGSVGSG-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.57
Rot. Bonds7

About 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid

3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid (PubChem CID 10479888) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
PubChem CID10479888
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(C2CCCN(c3ccc(CCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C28H29N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-22-13-11-21(12-14-22)24-6-4-18-31(27(24)34)23-15-8-20(9-16-23)10-17-26(32)33/h2-3,5,7-9,11-16,24H,4,6,10,17-18H2,1H3,(H,32,33)(H2,29,30,35)
InChIKeyWJLWQJAXGSVGSG-UHFFFAOYSA-N
XLogP5.57
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid (CID 10479888) is 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(C2CCCN(c3ccc(CCC(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid?
The InChIKey is WJLWQJAXGSVGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-22-13-11-21(12-14-22)24-6-4-18-31(27(24)34)23-15-8-20(9-16-23)10-17-26(32)33/h2-3,5,7-9,11-16,24H,4,6,10,17-18H2,1H3,(H,32,33)(H2,29,30,35).
What are the key properties of 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid?
3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 10479888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).