2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid

C13H17N3O4S — CID 82033266

IUPAC2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1csc(NC(=O)C2CC2)n1)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-6(2)9(12(19)20)15-11(18)8-5-21-13(14-8)16-10(17)7-3-4-7/h5-7,9H,3-4H2,1-2H3,(H,15,18)(H,19,20)(H,14,16,17)
InChIKeyFQGWEKHMGFVBKP-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.33
Rot. Bonds6

About 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid

2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 82033266) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID82033266
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1csc(NC(=O)C2CC2)n1)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-6(2)9(12(19)20)15-11(18)8-5-21-13(14-8)16-10(17)7-3-4-7/h5-7,9H,3-4H2,1-2H3,(H,15,18)(H,19,20)(H,14,16,17)
InChIKeyFQGWEKHMGFVBKP-UHFFFAOYSA-N
XLogP1.33
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 82033266) is 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1csc(NC(=O)C2CC2)n1)C(=O)O.
What is the InChIKey of 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is FQGWEKHMGFVBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-6(2)9(12(19)20)15-11(18)8-5-21-13(14-8)16-10(17)7-3-4-7/h5-7,9H,3-4H2,1-2H3,(H,15,18)(H,19,20)(H,14,16,17).
What are the key properties of 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 82033266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).