2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid

C18H19NO6S — CID 22456238

IUPAC2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid
SMILESCCC(C(=O)Oc1ccc(S(=O)(=O)NCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H19NO6S/c1-2-16(13-6-4-3-5-7-13)18(22)25-14-8-10-15(11-9-14)26(23,24)19-12-17(20)21/h3-11,16,19H,2,12H2,1H3,(H,20,21)
InChIKeyWPHLMHWSLYJFQU-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.15
Rot. Bonds8

About 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid

2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid (PubChem CID 22456238) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid
PubChem CID22456238
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid
SMILESCCC(C(=O)Oc1ccc(S(=O)(=O)NCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H19NO6S/c1-2-16(13-6-4-3-5-7-13)18(22)25-14-8-10-15(11-9-14)26(23,24)19-12-17(20)21/h3-11,16,19H,2,12H2,1H3,(H,20,21)
InChIKeyWPHLMHWSLYJFQU-UHFFFAOYSA-N
XLogP2.15
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid
CID 22456362
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
2-[(4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 40720374
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
(3-methylphenyl) 2-phenylbutanoate
CID 91719286
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
amino 2-phenylbutanoate
CID 21430295
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
N-ethyl-4-(2-oxopentan-3-yl)benzenesulfonamide
CID 55218470
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid (CID 22456238) is 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid is CCC(C(=O)Oc1ccc(S(=O)(=O)NCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid?
The InChIKey is WPHLMHWSLYJFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-2-16(13-6-4-3-5-7-13)18(22)25-14-8-10-15(11-9-14)26(23,24)19-12-17(20)21/h3-11,16,19H,2,12H2,1H3,(H,20,21).
What are the key properties of 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid?
2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid has a molecular weight of 377.42 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 22456238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).