3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid

C20H23NO5S — CID 119191122

IUPAC3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO5S/c1-3-21(13-12-19(22)23)20(24)17-8-6-16(7-9-17)14-27(25,26)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3,(H,22,23)
InChIKeyDDXZGLLBWKHPRO-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.91
Rot. Bonds8

About 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid

3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid (PubChem CID 119191122) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
PubChem CID119191122
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO5S/c1-3-21(13-12-19(22)23)20(24)17-8-6-16(7-9-17)14-27(25,26)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3,(H,22,23)
InChIKeyDDXZGLLBWKHPRO-UHFFFAOYSA-N
XLogP2.91
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid
CID 119191230
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119190814
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191082
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
CID 82324694
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
4-ethyl-N'-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]benzohydrazide
CID 78888892
3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
CID 61008573
3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
CID 119220917

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid (CID 119191122) is 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid?
The InChIKey is DDXZGLLBWKHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-3-21(13-12-19(22)23)20(24)17-8-6-16(7-9-17)14-27(25,26)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid?
3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid has a molecular weight of 389.47 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119191122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).