3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid

C19H23NO6S — CID 3237468

IUPAC3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H23NO6S/c1-4-26-17-10-7-14(11-18(17)25-3)16(12-19(21)22)20-27(23,24)15-8-5-13(2)6-9-15/h5-11,16,20H,4,12H2,1-3H3,(H,21,22)
InChIKeyQLRQXDZZOUKNCI-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.90
Rot. Bonds9

About 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid

3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 3237468) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID3237468
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H23NO6S/c1-4-26-17-10-7-14(11-18(17)25-3)16(12-19(21)22)20-27(23,24)15-8-5-13(2)6-9-15/h5-11,16,20H,4,12H2,1-3H3,(H,21,22)
InChIKeyQLRQXDZZOUKNCI-UHFFFAOYSA-N
XLogP2.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-Dimethoxy-beta-[[(4-methylphenyl)sulfonyl]amino]benzenepropanoic acid
CID 651622
3-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}sulfonyl)benzoic acid
CID 1263683
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 71460171
Methyl 3-(1,3-benzodioxol-5-yl)-3-{[(4-methoxyphenyl)sulfonyl]amino}propanoate
CID 3845731
Sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 23684367
(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102731
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10906013
(2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102602
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102610
(2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102616
(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44263533
(2S,5R)-5-(cyclopentylmethyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263570

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 3237468) is 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is CCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is QLRQXDZZOUKNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-4-26-17-10-7-14(11-18(17)25-3)16(12-19(21)22)20-27(23,24)15-8-5-13(2)6-9-15/h5-11,16,20H,4,12H2,1-3H3,(H,21,22).
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 393.46 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 3237468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).