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

C10H16N2O5S2 — CID 55124055

IUPAC3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1sc(=O)[nH]c1C
InChIInChI=1S/C10H16N2O5S2/c1-4-12(6(2)5-8(13)14)19(16,17)9-7(3)11-10(15)18-9/h6H,4-5H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyIWVXFTGJAUCKAR-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.62
Rot. Bonds6

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

3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid (PubChem CID 55124055) has the molecular formula C10H16N2O5S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid
PubChem CID55124055
Molecular FormulaC10H16N2O5S2
Molecular Weight308.38 g/mol
Exact Mass308.05
IUPAC Name3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1sc(=O)[nH]c1C
InChIInChI=1S/C10H16N2O5S2/c1-4-12(6(2)5-8(13)14)19(16,17)9-7(3)11-10(15)18-9/h6H,4-5H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyIWVXFTGJAUCKAR-UHFFFAOYSA-N
XLogP0.62
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 43522272
CID 43522272
CID 54899173
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CID 54899328
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CID 54926158
CID 54926158
CID 55008094
CID 55008094
CID 60827825
CID 60827825
CID 60828173
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CID 60829152
CID 60829152

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid (CID 55124055) is 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid is CCN(C(C)CC(=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]butanoic acid?
The InChIKey is IWVXFTGJAUCKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S2/c1-4-12(6(2)5-8(13)14)19(16,17)9-7(3)11-10(15)18-9/h6H,4-5H2,1-3H3,(H,11,15)(H,13,14).
What are the key properties of 3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid?
3-[ethyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]butanoic acid has a molecular weight of 308.38 g/mol, XLogP of 0.62, 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]butanoic acid is sourced from PubChem (CID 55124055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).