3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid

C19H23NO4S — CID 133241584

IUPAC3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)C(Cc2cc(C)cc(C)c2)C(=O)O)cc1
InChIInChI=1S/C19H23NO4S/c1-13-5-7-17(8-6-13)25(23,24)20(4)18(19(21)22)12-16-10-14(2)9-15(3)11-16/h5-11,18H,12H2,1-4H3,(H,21,22)
InChIKeyGEYKDORFSCMLFM-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.93
Rot. Bonds6

About 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid

3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 133241584) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID133241584
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)C(Cc2cc(C)cc(C)c2)C(=O)O)cc1
InChIInChI=1S/C19H23NO4S/c1-13-5-7-17(8-6-13)25(23,24)20(4)18(19(21)22)12-16-10-14(2)9-15(3)11-16/h5-11,18H,12H2,1-4H3,(H,21,22)
InChIKeyGEYKDORFSCMLFM-UHFFFAOYSA-N
XLogP2.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
CID 22216999
(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 125045194
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 100554922
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 69075397

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid (CID 133241584) is 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N(C)C(Cc2cc(C)cc(C)c2)C(=O)O)cc1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is GEYKDORFSCMLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-13-5-7-17(8-6-13)25(23,24)20(4)18(19(21)22)12-16-10-14(2)9-15(3)11-16/h5-11,18H,12H2,1-4H3,(H,21,22).
What are the key properties of 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 361.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 133241584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).