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

C14H22N2O4S — CID 43469769

IUPAC2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-3-4-6-11(13(18)19)15-12(17)7-5-8-16-10(2)9-21-14(16)20/h9,11H,3-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyAYQBFSHXQSBTMW-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.76
Rot. Bonds9

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

2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid (PubChem CID 43469769) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid
PubChem CID43469769
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-3-4-6-11(13(18)19)15-12(17)7-5-8-16-10(2)9-21-14(16)20/h9,11H,3-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyAYQBFSHXQSBTMW-UHFFFAOYSA-N
XLogP1.76
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid?
The IUPAC name of 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid (CID 43469769) is 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid.
What is the SMILES notation for 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid?
The canonical SMILES for 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid is CCCCC(NC(=O)CCCn1c(C)csc1=O)C(=O)O.
What is the InChIKey of 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid?
The InChIKey is AYQBFSHXQSBTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-4-6-11(13(18)19)15-12(17)7-5-8-16-10(2)9-21-14(16)20/h9,11H,3-8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid?
2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]hexanoic acid is sourced from PubChem (CID 43469769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).