4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid

C19H21NO6S — CID 18705146

IUPAC4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(Oc2ccccc2S(=O)(=O)NC(C=O)CC(=O)O)cc(C)c1C
InChIInChI=1S/C19H21NO6S/c1-12-8-16(9-13(2)14(12)3)26-17-6-4-5-7-18(17)27(24,25)20-15(11-21)10-19(22)23/h4-9,11,15,20H,10H2,1-3H3,(H,22,23)
InChIKeyOZXOKRAILMZDOL-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.72
Rot. Bonds8

About 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid

4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid (PubChem CID 18705146) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
PubChem CID18705146
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(Oc2ccccc2S(=O)(=O)NC(C=O)CC(=O)O)cc(C)c1C
InChIInChI=1S/C19H21NO6S/c1-12-8-16(9-13(2)14(12)3)26-17-6-4-5-7-18(17)27(24,25)20-15(11-21)10-19(22)23/h4-9,11,15,20H,10H2,1-3H3,(H,22,23)
InChIKeyOZXOKRAILMZDOL-UHFFFAOYSA-N
XLogP2.72
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 15888286
4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid
CID 18705159
3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 18705173
(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 15888284
2-(3,4,5-trimethylphenoxy)benzenesulfonyl chloride
CID 18791826
(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 142184843
3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride
CID 160734436
(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid
CID 87952568
3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 22504147
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate
CID 102301370

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid (CID 18705146) is 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid is Cc1cc(Oc2ccccc2S(=O)(=O)NC(C=O)CC(=O)O)cc(C)c1C.
What is the InChIKey of 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid?
The InChIKey is OZXOKRAILMZDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-12-8-16(9-13(2)14(12)3)26-17-6-4-5-7-18(17)27(24,25)20-15(11-21)10-19(22)23/h4-9,11,15,20H,10H2,1-3H3,(H,22,23).
What are the key properties of 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid?
4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 18705146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).