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

C12H18N2O4S — CID 43355099

IUPAC4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-9-8-19-12(18)14(9)7-3-4-10(15)13-6-2-5-11(16)17/h8H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyICMLWXTUNNCECL-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.98
Rot. Bonds8

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

4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (PubChem CID 43355099) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
PubChem CID43355099
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-9-8-19-12(18)14(9)7-3-4-10(15)13-6-2-5-11(16)17/h8H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyICMLWXTUNNCECL-UHFFFAOYSA-N
XLogP0.98
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The IUPAC name of 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (CID 43355099) is 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is Cc1csc(=O)n1CCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The InChIKey is ICMLWXTUNNCECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9-8-19-12(18)14(9)7-3-4-10(15)13-6-2-5-11(16)17/h8H,2-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 43355099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).