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

C9H13N3O4S — CID 106382765

IUPAC2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3O4S/c1-5(7(13)14)12(2)8(15)10-3-6-4-17-9(16)11-6/h4-5H,3H2,1-2H3,(H,10,15)(H,11,16)(H,13,14)
InChIKeyKJQKZGQYFYZXEM-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.05
Rot. Bonds4

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

2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid (PubChem CID 106382765) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid
PubChem CID106382765
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3O4S/c1-5(7(13)14)12(2)8(15)10-3-6-4-17-9(16)11-6/h4-5H,3H2,1-2H3,(H,10,15)(H,11,16)(H,13,14)
InChIKeyKJQKZGQYFYZXEM-UHFFFAOYSA-N
XLogP0.05
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid (CID 106382765) is 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid?
The InChIKey is KJQKZGQYFYZXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5(7(13)14)12(2)8(15)10-3-6-4-17-9(16)11-6/h4-5H,3H2,1-2H3,(H,10,15)(H,11,16)(H,13,14).
What are the key properties of 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid?
2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 106382765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).