3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid

C19H21NO6S — CID 119252276

IUPAC3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO6S/c1-26-12-13-27(24,25)17-9-5-15(6-10-17)19(23)20-16-7-2-14(3-8-16)4-11-18(21)22/h2-3,5-10H,4,11-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyJEGXCKDMTXKPME-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.38
Rot. Bonds9

About 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid

3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid (PubChem CID 119252276) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid
PubChem CID119252276
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO6S/c1-26-12-13-27(24,25)17-9-5-15(6-10-17)19(23)20-16-7-2-14(3-8-16)4-11-18(21)22/h2-3,5-10H,4,11-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyJEGXCKDMTXKPME-UHFFFAOYSA-N
XLogP2.38
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid (CID 119252276) is 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid is COCCS(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is JEGXCKDMTXKPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-26-12-13-27(24,25)17-9-5-15(6-10-17)19(23)20-16-7-2-14(3-8-16)4-11-18(21)22/h2-3,5-10H,4,11-13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid?
3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119252276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).