4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid

C12H18N2O4S — CID 82102945

IUPAC4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid
SMILESCCOC(=O)c1csc(CCNCCCC(=O)O)n1
InChIInChI=1S/C12H18N2O4S/c1-2-18-12(17)9-8-19-10(14-9)5-7-13-6-3-4-11(15)16/h8,13H,2-7H2,1H3,(H,15,16)
InChIKeyLXXFPRWWHIIWKL-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.32
Rot. Bonds9

About 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid

4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid (PubChem CID 82102945) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid
PubChem CID82102945
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid
SMILESCCOC(=O)c1csc(CCNCCCC(=O)O)n1
InChIInChI=1S/C12H18N2O4S/c1-2-18-12(17)9-8-19-10(14-9)5-7-13-6-3-4-11(15)16/h8,13H,2-7H2,1H3,(H,15,16)
InChIKeyLXXFPRWWHIIWKL-UHFFFAOYSA-N
XLogP1.32
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]acetic acid
CID 82103146
1-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122011316
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl 2-ethynyl-1,3-thiazole-4-carboxylate;rubidium(1+)
CID 59110522
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 2-[[3-hydroxypropyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 126802381
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate
CID 80569352

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid?
The IUPAC name of 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid (CID 82102945) is 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid is CCOC(=O)c1csc(CCNCCCC(=O)O)n1.
What is the InChIKey of 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid?
The InChIKey is LXXFPRWWHIIWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-18-12(17)9-8-19-10(14-9)5-7-13-6-3-4-11(15)16/h8,13H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid?
4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid is sourced from PubChem (CID 82102945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).