4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid

C18H19NO6S — CID 18705159

IUPAC4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid
SMILESO=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C18H19NO6S/c20-13-15(12-18(21)22)19-26(23,24)17-9-5-4-8-16(17)25-11-10-14-6-2-1-3-7-14/h1-9,13,15,19H,10-12H2,(H,21,22)
InChIKeyTZJVVRURBYMQGD-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.63
Rot. Bonds10

About 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid

4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid (PubChem CID 18705159) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid
PubChem CID18705159
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid
SMILESO=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C18H19NO6S/c20-13-15(12-18(21)22)19-26(23,24)17-9-5-4-8-16(17)25-11-10-14-6-2-1-3-7-14/h1-9,13,15,19H,10-12H2,(H,21,22)
InChIKeyTZJVVRURBYMQGD-UHFFFAOYSA-N
XLogP1.63
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.63
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

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
(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 15888286
3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 18705173
4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 18705146
(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 142184843
(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 15888284
3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 10187714
3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87952733
3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 22504147
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
2-(2-chlorosulfonylphenoxy)acetic acid
CID 54560500

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid (CID 18705159) is 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid is O=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1ccccc1.
What is the InChIKey of 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid?
The InChIKey is TZJVVRURBYMQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c20-13-15(12-18(21)22)19-26(23,24)17-9-5-4-8-16(17)25-11-10-14-6-2-1-3-7-14/h1-9,13,15,19H,10-12H2,(H,21,22).
What are the key properties of 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid?
4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid has a molecular weight of 377.42 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 18705159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).