3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid

C15H18N2O3S — CID 95508415

IUPAC3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1ccc(OCCN(CCC(=O)O)c2nccs2)cc1
InChIInChI=1S/C15H18N2O3S/c1-12-2-4-13(5-3-12)20-10-9-17(8-6-14(18)19)15-16-7-11-21-15/h2-5,7,11H,6,8-10H2,1H3,(H,18,19)
InChIKeyJGTIVAOCLDLIBS-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.81
Rot. Bonds8

About 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid

3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 95508415) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID95508415
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1ccc(OCCN(CCC(=O)O)c2nccs2)cc1
InChIInChI=1S/C15H18N2O3S/c1-12-2-4-13(5-3-12)20-10-9-17(8-6-14(18)19)15-16-7-11-21-15/h2-5,7,11H,6,8-10H2,1H3,(H,18,19)
InChIKeyJGTIVAOCLDLIBS-UHFFFAOYSA-N
XLogP2.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82309727
3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310408
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetic acid
CID 43386105
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
2-(4-methylphenoxy)-N-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide
CID 146661408
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102
methyl 3-[2-methoxyethyl-[2-(4-methylphenoxy)ethyl]amino]propanoate
CID 78958910
3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid (CID 95508415) is 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid is Cc1ccc(OCCN(CCC(=O)O)c2nccs2)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is JGTIVAOCLDLIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-12-2-4-13(5-3-12)20-10-9-17(8-6-14(18)19)15-16-7-11-21-15/h2-5,7,11H,6,8-10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid?
3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 95508415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).