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

C12H20N2O2S — CID 79391642

IUPAC3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid
SMILESCc1nc(C)c(C(C)NC(C)C(C)C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-6(12(15)16)7(2)13-8(3)11-9(4)14-10(5)17-11/h6-8,13H,1-5H3,(H,15,16)
InChIKeyDMSDIIUMRHEVGZ-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.52
Rot. Bonds5

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

3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid (PubChem CID 79391642) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid
PubChem CID79391642
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid
SMILESCc1nc(C)c(C(C)NC(C)C(C)C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-6(12(15)16)7(2)13-8(3)11-9(4)14-10(5)17-11/h6-8,13H,1-5H3,(H,15,16)
InChIKeyDMSDIIUMRHEVGZ-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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Related Compounds

1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 63752942
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pentanoic acid
CID 65054987
methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate
CID 63752427
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 82238393
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
N-cyclopropyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propanamide
CID 61192769
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pentan-3-amine
CID 61193894
(1R)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-phenylethanamine
CID 81351065
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927798
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757573
2-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 63681437
2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
CID 103242808

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid (CID 79391642) is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid is Cc1nc(C)c(C(C)NC(C)C(C)C(=O)O)s1.
What is the InChIKey of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid?
The InChIKey is DMSDIIUMRHEVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-6(12(15)16)7(2)13-8(3)11-9(4)14-10(5)17-11/h6-8,13H,1-5H3,(H,15,16).
What are the key properties of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid?
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-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 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79391642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).