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

C9H13N3O4S — CID 106382806

IUPAC3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3O4S/c1-12(3-2-7(13)14)8(15)10-4-6-5-17-9(16)11-6/h5H,2-4H2,1H3,(H,10,15)(H,11,16)(H,13,14)
InChIKeyYBBLNGQMRKETTG-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.05
Rot. Bonds5

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

3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid (PubChem CID 106382806) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid
PubChem CID106382806
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13N3O4S/c1-12(3-2-7(13)14)8(15)10-4-6-5-17-9(16)11-6/h5H,2-4H2,1H3,(H,10,15)(H,11,16)(H,13,14)
InChIKeyYBBLNGQMRKETTG-UHFFFAOYSA-N
XLogP0.05
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

3-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
CID 43354850
3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylsulfamoyl]amino]propanoic acid
CID 106379595
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380666
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380874
2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380983
3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
CID 106382709
2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
CID 106382730
1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]azetidine-3-carboxylic acid
CID 106382752
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 106382754
2-[ethyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]acetic acid
CID 106382756
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106382758
4-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]butanoic acid
CID 106382759

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid (CID 106382806) is 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid?
The InChIKey is YBBLNGQMRKETTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-12(3-2-7(13)14)8(15)10-4-6-5-17-9(16)11-6/h5H,2-4H2,1H3,(H,10,15)(H,11,16)(H,13,14).
What are the key properties of 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid?
3-[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, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 106382806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).