4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid

C12H19N3O4S — CID 106382770

IUPAC4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid
SMILESCC(CCNC(=O)NCc1csc(=O)[nH]1)CCC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-8(2-3-10(16)17)4-5-13-11(18)14-6-9-7-20-12(19)15-9/h7-8H,2-6H2,1H3,(H,15,19)(H,16,17)(H2,13,14,18)
InChIKeyAZUXNJLRIOPLTM-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.13
Rot. Bonds8

About 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid

4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 106382770) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid
PubChem CID106382770
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid
SMILESCC(CCNC(=O)NCc1csc(=O)[nH]1)CCC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-8(2-3-10(16)17)4-5-13-11(18)14-6-9-7-20-12(19)15-9/h7-8H,2-6H2,1H3,(H,15,19)(H,16,17)(H2,13,14,18)
InChIKeyAZUXNJLRIOPLTM-UHFFFAOYSA-N
XLogP1.13
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid (CID 106382770) is 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid is CC(CCNC(=O)NCc1csc(=O)[nH]1)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is AZUXNJLRIOPLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8(2-3-10(16)17)4-5-13-11(18)14-6-9-7-20-12(19)15-9/h7-8H,2-6H2,1H3,(H,15,19)(H,16,17)(H2,13,14,18).
What are the key properties of 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid?
4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 301.37 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 106382770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).