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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Related Compounds

3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid
CID 134852049
3-[4-[1-[4-(aminomethyl)phenyl]-2-oxopyrrolidin-3-yl]phenyl]propanoic acid
CID 18990902
ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid
CID 159718193
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 18313814
3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 75482470
3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]methyl]phenyl]butanoic acid
CID 10007159
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 157330318
4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 91490527
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871435
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
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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).