3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid

C9H14N2O5S2 — CID 54899173

IUPAC3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1sc(=O)[nH]c1C
InChIInChI=1S/C9H14N2O5S2/c1-3-11(5-4-7(12)13)18(15,16)8-6(2)10-9(14)17-8/h3-5H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyRNTYUGWUDBUQFI-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.23
Rot. Bonds6

About 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid

3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid (PubChem CID 54899173) has the molecular formula C9H14N2O5S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
PubChem CID54899173
Molecular FormulaC9H14N2O5S2
Molecular Weight294.35 g/mol
Exact Mass294.03
IUPAC Name3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1sc(=O)[nH]c1C
InChIInChI=1S/C9H14N2O5S2/c1-3-11(5-4-7(12)13)18(15,16)8-6(2)10-9(14)17-8/h3-5H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyRNTYUGWUDBUQFI-UHFFFAOYSA-N
XLogP0.23
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid (CID 54899173) is 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1sc(=O)[nH]c1C.
What is the InChIKey of 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The InChIKey is RNTYUGWUDBUQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S2/c1-3-11(5-4-7(12)13)18(15,16)8-6(2)10-9(14)17-8/h3-5H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 54899173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).