3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid

C12H18N2O4S — CID 82155080

IUPAC3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCOCCNC(=O)Cc1nc(C)c(CCC(=O)O)s1
InChIInChI=1S/C12H18N2O4S/c1-8-9(3-4-12(16)17)19-11(14-8)7-10(15)13-5-6-18-2/h3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeySOWGEJXARXSEPT-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.77
Rot. Bonds8

About 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid

3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82155080) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82155080
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCOCCNC(=O)Cc1nc(C)c(CCC(=O)O)s1
InChIInChI=1S/C12H18N2O4S/c1-8-9(3-4-12(16)17)19-11(14-8)7-10(15)13-5-6-18-2/h3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeySOWGEJXARXSEPT-UHFFFAOYSA-N
XLogP0.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(2-methoxyethyl)propanamide
CID 110678797
2-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-N-(2-methoxyethyl)acetamide
CID 110372288
2-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64663104
3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94760768
3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-methoxypropyl)acetamide
CID 110328764
3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82155079
2-[2-[2-(benzylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82155047
3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82154428
2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155036
3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-propylpropanamide
CID 110678784
3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94761129

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 82155080) is 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is COCCNC(=O)Cc1nc(C)c(CCC(=O)O)s1.
What is the InChIKey of 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is SOWGEJXARXSEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-9(3-4-12(16)17)19-11(14-8)7-10(15)13-5-6-18-2/h3-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82155080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).