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

C10H12N2O5S — CID 716503

IUPAC4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C
InChIInChI=1S/C10H12N2O5S/c1-5-8(9(16)17-2)18-10(11-5)12-6(13)3-4-7(14)15/h3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyHFHFIPPEYFLESS-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.04
Rot. Bonds5

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

4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (PubChem CID 716503) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
PubChem CID716503
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C
InChIInChI=1S/C10H12N2O5S/c1-5-8(9(16)17-2)18-10(11-5)12-6(13)3-4-7(14)15/h3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyHFHFIPPEYFLESS-UHFFFAOYSA-N
XLogP1.04
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (CID 716503) is 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is COC(=O)c1sc(NC(=O)CCC(=O)O)nc1C.
What is the InChIKey of 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is HFHFIPPEYFLESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-5-8(9(16)17-2)18-10(11-5)12-6(13)3-4-7(14)15/h3-4H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 272.28 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 716503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).