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

C9H13N3O4S — CID 106382730

IUPAC2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-9(2,6(13)14)12-7(15)10-3-5-4-17-8(16)11-5/h4H,3H2,1-2H3,(H,11,16)(H,13,14)(H2,10,12,15)
InChIKeyJEJVUJBUZJFHCH-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.10
Rot. Bonds4

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

2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid (PubChem CID 106382730) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
PubChem CID106382730
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-9(2,6(13)14)12-7(15)10-3-5-4-17-8(16)11-5/h4H,3H2,1-2H3,(H,11,16)(H,13,14)(H2,10,12,15)
InChIKeyJEJVUJBUZJFHCH-UHFFFAOYSA-N
XLogP0.10
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
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 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid (CID 106382730) is 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid is CC(C)(NC(=O)NCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is JEJVUJBUZJFHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-9(2,6(13)14)12-7(15)10-3-5-4-17-8(16)11-5/h4H,3H2,1-2H3,(H,11,16)(H,13,14)(H2,10,12,15).
What are the key properties of 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106382730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).