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

C12H17N3O3S — CID 64700489

IUPAC3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1nc2c(s1)CCC2
InChIInChI=1S/C12H17N3O3S/c1-12(2,6-9(16)17)15-10(18)14-11-13-7-4-3-5-8(7)19-11/h3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyPMJVVFCMRHCDMG-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.01
Rot. Bonds4

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

3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 64700489) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID64700489
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1nc2c(s1)CCC2
InChIInChI=1S/C12H17N3O3S/c1-12(2,6-9(16)17)15-10(18)14-11-13-7-4-3-5-8(7)19-11/h3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyPMJVVFCMRHCDMG-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 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid (CID 64700489) is 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1nc2c(s1)CCC2.
What is the InChIKey of 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is PMJVVFCMRHCDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,6-9(16)17)15-10(18)14-11-13-7-4-3-5-8(7)19-11/h3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid?
3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-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 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 64700489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).