3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid

C12H19N3O3S — CID 114128736

IUPAC3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCCc1cnc(CNC(=O)NC(C)(C)CC(=O)O)s1
InChIInChI=1S/C12H19N3O3S/c1-4-8-6-13-9(19-8)7-14-11(18)15-12(2,3)5-10(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyLXLGOVWTIDDHSE-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.76
Rot. Bonds6

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

3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 114128736) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID114128736
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCCc1cnc(CNC(=O)NC(C)(C)CC(=O)O)s1
InChIInChI=1S/C12H19N3O3S/c1-4-8-6-13-9(19-8)7-14-11(18)15-12(2,3)5-10(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyLXLGOVWTIDDHSE-UHFFFAOYSA-N
XLogP1.76
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid (CID 114128736) is 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid is CCc1cnc(CNC(=O)NC(C)(C)CC(=O)O)s1.
What is the InChIKey of 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is LXLGOVWTIDDHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-8-6-13-9(19-8)7-14-11(18)15-12(2,3)5-10(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 114128736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).