3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid

C17H19NO5S — CID 70246349

IUPAC3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-11-3-9-15(10-4-11)24(22,23)18-16(17(20)21)12(2)13-5-7-14(19)8-6-13/h3-10,12,16,18-19H,1-2H3,(H,20,21)
InChIKeyOWIQGYWBYLBXBV-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.24
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid

3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 70246349) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID70246349
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-11-3-9-15(10-4-11)24(22,23)18-16(17(20)21)12(2)13-5-7-14(19)8-6-13/h3-10,12,16,18-19H,1-2H3,(H,20,21)
InChIKeyOWIQGYWBYLBXBV-UHFFFAOYSA-N
XLogP2.24
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
CID 59943608
2-[(4-hydroxyphenyl)sulfonylamino]-3-methylbutanamide
CID 106346489
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(4-hydroxyphenyl)methylideneamino]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3699231
N-[(1R)-1-(4-hydroxyphenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 134955383
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid
CID 44624198

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid (CID 70246349) is 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)NC(C(=O)O)C(C)c2ccc(O)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is OWIQGYWBYLBXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11-3-9-15(10-4-11)24(22,23)18-16(17(20)21)12(2)13-5-7-14(19)8-6-13/h3-10,12,16,18-19H,1-2H3,(H,20,21).
What are the key properties of 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 70246349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).