3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid

C12H18N2O4S — CID 54926464

IUPAC3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCc1csc(=O)n1CC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-8(2)13(5-4-11(16)17)10(15)6-14-9(3)7-19-12(14)18/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyADVTWGIXNXXJAJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.93
Rot. Bonds6

About 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 54926464) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID54926464
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCc1csc(=O)n1CC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-8(2)13(5-4-11(16)17)10(15)6-14-9(3)7-19-12(14)18/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyADVTWGIXNXXJAJ-UHFFFAOYSA-N
XLogP0.93
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 54926464) is 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid is Cc1csc(=O)n1CC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is ADVTWGIXNXXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(2)13(5-4-11(16)17)10(15)6-14-9(3)7-19-12(14)18/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 54926464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).