3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid

C28H31N3O6S — CID 69425524

IUPAC3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid
SMILESCOc1ccccc1-c1ccc(CC(NC(=O)Nc2ccccc2S(=O)(=O)N2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C28H31N3O6S/c1-37-25-11-5-3-9-22(25)21-15-13-20(14-16-21)19-24(27(32)33)30-28(34)29-23-10-4-6-12-26(23)38(35,36)31-17-7-2-8-18-31/h3-6,9-16,24H,2,7-8,17-19H2,1H3,(H,32,33)(H2,29,30,34)
InChIKeyHQUFMDKWKGDIDH-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.35
Rot. Bonds9

About 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid

3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid (PubChem CID 69425524) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid
PubChem CID69425524
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid
SMILESCOc1ccccc1-c1ccc(CC(NC(=O)Nc2ccccc2S(=O)(=O)N2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C28H31N3O6S/c1-37-25-11-5-3-9-22(25)21-15-13-20(14-16-21)19-24(27(32)33)30-28(34)29-23-10-4-6-12-26(23)38(35,36)31-17-7-2-8-18-31/h3-6,9-16,24H,2,7-8,17-19H2,1H3,(H,32,33)(H2,29,30,34)
InChIKeyHQUFMDKWKGDIDH-UHFFFAOYSA-N
XLogP4.35
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 69375454
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69377585
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
4-methoxy-N-(2-phenylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26727465
1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxyphenyl)urea
CID 42697179
3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20687472
4-ethoxy-3-methoxy-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 55817562
2-(4-acetamidophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
CID 55921108
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
1-(2-chlorophenyl)-3-[2-methoxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)phenyl]urea
CID 143404539
1-(2-phenylphenyl)sulfonylpyrrolidine
CID 51112991

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid (CID 69425524) is 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid is COc1ccccc1-c1ccc(CC(NC(=O)Nc2ccccc2S(=O)(=O)N2CCCCC2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid?
The InChIKey is HQUFMDKWKGDIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-37-25-11-5-3-9-22(25)21-15-13-20(14-16-21)19-24(27(32)33)30-28(34)29-23-10-4-6-12-26(23)38(35,36)31-17-7-2-8-18-31/h3-6,9-16,24H,2,7-8,17-19H2,1H3,(H,32,33)(H2,29,30,34).
What are the key properties of 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid?
3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid has a molecular weight of 537.64 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 69425524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).