2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid

C12H17N3O3S — CID 79801356

IUPAC2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1nc2c(s1)CCC2)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-3-12(2,9(16)17)15-10(18)14-11-13-7-5-4-6-8(7)19-11/h3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyJKBOYNBOPQCJJW-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.01
Rot. Bonds4

About 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid

2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid (PubChem CID 79801356) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid
PubChem CID79801356
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1nc2c(s1)CCC2)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-3-12(2,9(16)17)15-10(18)14-11-13-7-5-4-6-8(7)19-11/h3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyJKBOYNBOPQCJJW-UHFFFAOYSA-N
XLogP2.01
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid (CID 79801356) is 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1nc2c(s1)CCC2)C(=O)O.
What is the InChIKey of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid?
The InChIKey is JKBOYNBOPQCJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-12(2,9(16)17)15-10(18)14-11-13-7-5-4-6-8(7)19-11/h3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid?
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 79801356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).