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

C12H20N2O2S — CID 55243692

IUPAC2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid
SMILESCc1nc(C)c(C(C)NC(C(=O)O)C(C)C)s1
InChIInChI=1S/C12H20N2O2S/c1-6(2)10(12(15)16)14-8(4)11-7(3)13-9(5)17-11/h6,8,10,14H,1-5H3,(H,15,16)
InChIKeyHFOGYELSXOHTBK-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.52
Rot. Bonds5

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

2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid (PubChem CID 55243692) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid
PubChem CID55243692
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid
SMILESCc1nc(C)c(C(C)NC(C(=O)O)C(C)C)s1
InChIInChI=1S/C12H20N2O2S/c1-6(2)10(12(15)16)14-8(4)11-7(3)13-9(5)17-11/h6,8,10,14H,1-5H3,(H,15,16)
InChIKeyHFOGYELSXOHTBK-UHFFFAOYSA-N
XLogP2.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid (CID 55243692) is 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid is Cc1nc(C)c(C(C)NC(C(=O)O)C(C)C)s1.
What is the InChIKey of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid?
The InChIKey is HFOGYELSXOHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-6(2)10(12(15)16)14-8(4)11-7(3)13-9(5)17-11/h6,8,10,14H,1-5H3,(H,15,16).
What are the key properties of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid?
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid has a molecular weight of 256.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoic acid is sourced from PubChem (CID 55243692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).