4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

C11H14N2O5S — CID 4179321

IUPAC4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C
InChIInChI=1S/C11H14N2O5S/c1-3-18-10(17)9-6(2)12-11(19-9)13-7(14)4-5-8(15)16/h3-5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyCOZLHANEMIXTCV-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.43
Rot. Bonds6

About 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (PubChem CID 4179321) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
PubChem CID4179321
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C
InChIInChI=1S/C11H14N2O5S/c1-3-18-10(17)9-6(2)12-11(19-9)13-7(14)4-5-8(15)16/h3-5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyCOZLHANEMIXTCV-UHFFFAOYSA-N
XLogP1.43
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 719081
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CID 2245402
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CID 886209
CID 886209
CID 1562711
CID 1562711
CID 718607
CID 718607
CID 346929
CID 346929
CID 2392213
CID 2392213
CID 14486436
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CID 4820961
CID 4820961
CID 716503
CID 716503

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (CID 4179321) is 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is CCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C.
What is the InChIKey of 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is COZLHANEMIXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-3-18-10(17)9-6(2)12-11(19-9)13-7(14)4-5-8(15)16/h3-5H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 286.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 4179321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).