4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid

C12H20N2O2S — CID 122127045

IUPAC4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCc1ncc(CNCCC(C)(C)C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-4-10-14-8-9(17-10)7-13-6-5-12(2,3)11(15)16/h8,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyCDVKOADATTXLAK-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.30
Rot. Bonds7

About 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid

4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127045) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127045
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCc1ncc(CNCCC(C)(C)C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-4-10-14-8-9(17-10)7-13-6-5-12(2,3)11(15)16/h8,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyCDVKOADATTXLAK-UHFFFAOYSA-N
XLogP2.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127216
2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethanol
CID 60982756
2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115684335
methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 60982151
N'-[(2-ethyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60982775
2-ethylsulfonyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115684331
5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentan-2-ol
CID 107267939
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 60982755
1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-methylbutan-2-ol
CID 65107863
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
2-cyclopentyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60983544
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid (CID 122127045) is 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid is CCc1ncc(CNCCC(C)(C)C(=O)O)s1.
What is the InChIKey of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is CDVKOADATTXLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-10-14-8-9(17-10)7-13-6-5-12(2,3)11(15)16/h8,13H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid?
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 256.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).