3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid

C12H19N3O3S — CID 64702049

IUPAC3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCCc1nc(NC(=O)NC(C)(C)CC(=O)O)sc1C
InChIInChI=1S/C12H19N3O3S/c1-5-8-7(2)19-11(13-8)14-10(18)15-12(3,4)6-9(16)17/h5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18)
InChIKeyNIABIGCTUZNGLT-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.39
Rot. Bonds5

About 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid

3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64702049) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64702049
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCCc1nc(NC(=O)NC(C)(C)CC(=O)O)sc1C
InChIInChI=1S/C12H19N3O3S/c1-5-8-7(2)19-11(13-8)14-10(18)15-12(3,4)6-9(16)17/h5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18)
InChIKeyNIABIGCTUZNGLT-UHFFFAOYSA-N
XLogP2.39
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid (CID 64702049) is 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid is CCc1nc(NC(=O)NC(C)(C)CC(=O)O)sc1C.
What is the InChIKey of 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is NIABIGCTUZNGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-5-8-7(2)19-11(13-8)14-10(18)15-12(3,4)6-9(16)17/h5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid?
3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64702049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).