4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid

C11H18N2O2S — CID 61193004

IUPAC4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid
SMILESCc1nc(C)c(C(C)NCCCC(=O)O)s1
InChIInChI=1S/C11H18N2O2S/c1-7(12-6-4-5-10(14)15)11-8(2)13-9(3)16-11/h7,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyNWVFIFDMOLQHEY-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.28
Rot. Bonds6

About 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid

4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid (PubChem CID 61193004) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid
PubChem CID61193004
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid
SMILESCc1nc(C)c(C(C)NCCCC(=O)O)s1
InChIInChI=1S/C11H18N2O2S/c1-7(12-6-4-5-10(14)15)11-8(2)13-9(3)16-11/h7,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyNWVFIFDMOLQHEY-UHFFFAOYSA-N
XLogP2.28
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid?
The IUPAC name of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid (CID 61193004) is 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid?
The canonical SMILES for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid is Cc1nc(C)c(C(C)NCCCC(=O)O)s1.
What is the InChIKey of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid?
The InChIKey is NWVFIFDMOLQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7(12-6-4-5-10(14)15)11-8(2)13-9(3)16-11/h7,12H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid?
4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid has a molecular weight of 242.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]butanoic acid is sourced from PubChem (CID 61193004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).