2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid

C11H18N2O2S — CID 80575349

IUPAC2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCN(CC(C)C)c1nc(CC(=O)O)cs1
InChIInChI=1S/C11H18N2O2S/c1-4-13(6-8(2)3)11-12-9(7-16-11)5-10(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeySTULVPOEMXCCJE-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.25
Rot. Bonds6

About 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80575349) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80575349
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCN(CC(C)C)c1nc(CC(=O)O)cs1
InChIInChI=1S/C11H18N2O2S/c1-4-13(6-8(2)3)11-12-9(7-16-11)5-10(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeySTULVPOEMXCCJE-UHFFFAOYSA-N
XLogP2.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 80575349) is 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid is CCN(CC(C)C)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is STULVPOEMXCCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-13(6-8(2)3)11-12-9(7-16-11)5-10(14)15/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 242.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80575349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).