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

C13H22N2O2S — CID 43774874

IUPAC3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid
SMILESCc1nc(C(C)(C)C)sc1C(C)NCCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-8(14-7-6-10(16)17)11-9(2)15-12(18-11)13(3,4)5/h8,14H,6-7H2,1-5H3,(H,16,17)
InChIKeyJQBDILMETDBSFF-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.87
Rot. Bonds5

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

3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid (PubChem CID 43774874) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid
PubChem CID43774874
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid
SMILESCc1nc(C(C)(C)C)sc1C(C)NCCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-8(14-7-6-10(16)17)11-9(2)15-12(18-11)13(3,4)5/h8,14H,6-7H2,1-5H3,(H,16,17)
InChIKeyJQBDILMETDBSFF-UHFFFAOYSA-N
XLogP2.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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
3-[1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol
CID 104860452
3-[1-(2-Tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol
CID 104860456
2-[[1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 113792922
2-(4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetic acid
CID 17794819
1-(Dimethyl-1,3-thiazol-5-yl)ethan-1-amine; oxalic acid
CID 22695576
2-[5-(propan-2-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetic acid
CID 28942146
2-(5-Propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate
CID 28942186
2-[1-(2,5-Dimethyl-1,3-thiazol-4-yl)ethylamino]acetic acid
CID 43135019
Methyl 3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]propanoate
CID 43139664
3-[1-(2,5-Dimethyl-1,3-thiazol-4-yl)ethylamino]propanoic acid
CID 43139805

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid?
The IUPAC name of 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid (CID 43774874) is 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid is Cc1nc(C(C)(C)C)sc1C(C)NCCC(=O)O.
What is the InChIKey of 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid?
The InChIKey is JQBDILMETDBSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-8(14-7-6-10(16)17)11-9(2)15-12(18-11)13(3,4)5/h8,14H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid?
3-[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, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid is sourced from PubChem (CID 43774874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).