2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid

C13H22N2O2S — CID 54959189

IUPAC2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid
SMILESCc1nc(C(C)(C)C)sc1C(C)NC(C)C(=O)O
InChIInChI=1S/C13H22N2O2S/c1-7(14-9(3)11(16)17)10-8(2)15-12(18-10)13(4,5)6/h7,9,14H,1-6H3,(H,16,17)
InChIKeyRKMXDDYZUJIBEM-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.87
Rot. Bonds4

About 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid

2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid (PubChem CID 54959189) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid
PubChem CID54959189
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid
SMILESCc1nc(C(C)(C)C)sc1C(C)NC(C)C(=O)O
InChIInChI=1S/C13H22N2O2S/c1-7(14-9(3)11(16)17)10-8(2)15-12(18-10)13(4,5)6/h7,9,14H,1-6H3,(H,16,17)
InChIKeyRKMXDDYZUJIBEM-UHFFFAOYSA-N
XLogP2.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
CID 94195848
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
CID 47317384
2-[1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266804
2-[[1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 113792922
4-(Aminomethyl)-5-ethyl-1,3-thiazole-2-carboxylic acid
CID 57041280
4-Methyl-5-[1-(propan-2-ylamino)ethyl]-1,3-thiazole-2-carboxamide
CID 69594346
5-[1-(2-Hydroxyethylamino)ethyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 69594365
5-[1-(Butylamino)ethyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 69594392
5-[1-(2-Methoxyethylamino)ethyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 69594407
4-Methyl-5-[1-(2-methylpropylamino)ethyl]-1,3-thiazole-2-carboxamide
CID 69594420
5-[1-(3,3-Dimethylbutylamino)ethyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 69594421
4-Methyl-5-[1-(propylamino)ethyl]-1,3-thiazole-2-carboxamide
CID 69699777

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid?
The IUPAC name of 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid (CID 54959189) is 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid is Cc1nc(C(C)(C)C)sc1C(C)NC(C)C(=O)O.
What is the InChIKey of 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid?
The InChIKey is RKMXDDYZUJIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-7(14-9(3)11(16)17)10-8(2)15-12(18-10)13(4,5)6/h7,9,14H,1-6H3,(H,16,17).
What are the key properties of 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid?
2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid has a molecular weight of 270.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid is sourced from PubChem (CID 54959189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).