(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid

C13H15N3O4S — CID 174438155

IUPAC(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cncc2C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H15N3O4S/c1-9-2-4-11(5-3-9)21(19,20)16-8-15-7-10(16)6-12(14)13(17)18/h2-5,7-8,12H,6,14H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyJVOUOGDICCWZHI-LBPRGKRZSA-N
MW309.35 g/mol
LogP0.38
Rot. Bonds5

About (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid

(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid (PubChem CID 174438155) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
PubChem CID174438155
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cncc2C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H15N3O4S/c1-9-2-4-11(5-3-9)21(19,20)16-8-15-7-10(16)6-12(14)13(17)18/h2-5,7-8,12H,6,14H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyJVOUOGDICCWZHI-LBPRGKRZSA-N
XLogP0.38
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 57362515
(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428299
2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428298
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
CID 69387154
3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde
CID 125483195
2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid
CID 135260995
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
(2S)-2-amino-3-(3-thiophen-2-ylimidazol-4-yl)propanoic acid
CID 69076731
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid (CID 174438155) is (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid is Cc1ccc(S(=O)(=O)n2cncc2C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid?
The InChIKey is JVOUOGDICCWZHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9-2-4-11(5-3-9)21(19,20)16-8-15-7-10(16)6-12(14)13(17)18/h2-5,7-8,12H,6,14H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid is sourced from PubChem (CID 174438155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).