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

C11H17N3O4S — CID 106382709

IUPAC3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H17N3O4S/c1-6(2)8(9(15)16)4-13-10(17)12-3-7-5-19-11(18)14-7/h5-6,8H,3-4H2,1-2H3,(H,14,18)(H,15,16)(H2,12,13,17)
InChIKeyDEPCMZBXLCQKJA-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.59
Rot. Bonds6

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

3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid (PubChem CID 106382709) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
PubChem CID106382709
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H17N3O4S/c1-6(2)8(9(15)16)4-13-10(17)12-3-7-5-19-11(18)14-7/h5-6,8H,3-4H2,1-2H3,(H,14,18)(H,15,16)(H2,12,13,17)
InChIKeyDEPCMZBXLCQKJA-UHFFFAOYSA-N
XLogP0.59
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid (CID 106382709) is 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid is CC(C)C(CNC(=O)NCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid?
The InChIKey is DEPCMZBXLCQKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-6(2)8(9(15)16)4-13-10(17)12-3-7-5-19-11(18)14-7/h5-6,8H,3-4H2,1-2H3,(H,14,18)(H,15,16)(H2,12,13,17).
What are the key properties of 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid?
3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 106382709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).