3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid

C13H19N3O3S — CID 64700879

IUPAC3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H19N3O3S/c1-13(2,7-10(17)18)16-11(19)15-12-14-8-5-3-4-6-9(8)20-12/h3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyNTIPTRJCWZNRNZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.40
Rot. Bonds4

About 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid

3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 64700879) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID64700879
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H19N3O3S/c1-13(2,7-10(17)18)16-11(19)15-12-14-8-5-3-4-6-9(8)20-12/h3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyNTIPTRJCWZNRNZ-UHFFFAOYSA-N
XLogP2.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid (CID 64700879) is 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is NTIPTRJCWZNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(2,7-10(17)18)16-11(19)15-12-14-8-5-3-4-6-9(8)20-12/h3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 64700879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).