3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid

C9H13N3O4S — CID 106382754

IUPAC3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3O4S/c1-5(2-7(13)14)11-8(15)10-3-6-4-17-9(16)12-6/h4-5H,2-3H2,1H3,(H,12,16)(H,13,14)(H2,10,11,15)
InChIKeyFKJWSPQTXLFACE-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.10
Rot. Bonds5

About 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid

3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 106382754) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID106382754
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3O4S/c1-5(2-7(13)14)11-8(15)10-3-6-4-17-9(16)12-6/h4-5H,2-3H2,1H3,(H,12,16)(H,13,14)(H2,10,11,15)
InChIKeyFKJWSPQTXLFACE-UHFFFAOYSA-N
XLogP0.10
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (CID 106382754) is 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is FKJWSPQTXLFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5(2-7(13)14)11-8(15)10-3-6-4-17-9(16)12-6/h4-5H,2-3H2,1H3,(H,12,16)(H,13,14)(H2,10,11,15).
What are the key properties of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 259.29 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106382754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).