2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid

C13H22N2O2S — CID 113369963

IUPAC2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)CCCNc1nc(C(C)(C)C(=O)O)cs1
InChIInChI=1S/C13H22N2O2S/c1-9(2)6-5-7-14-12-15-10(8-18-12)13(3,4)11(16)17/h8-9H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVOWFTYQYOAYACT-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.35
Rot. Bonds7

About 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid

2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 113369963) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID113369963
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)CCCNc1nc(C(C)(C)C(=O)O)cs1
InChIInChI=1S/C13H22N2O2S/c1-9(2)6-5-7-14-12-15-10(8-18-12)13(3,4)11(16)17/h8-9H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVOWFTYQYOAYACT-UHFFFAOYSA-N
XLogP3.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.35
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

ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate
CID 80576900
2-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369939
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369903
2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 113369967
2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 107298664
4-chloro-N-(7-methyloctyl)-1,3-thiazol-2-amine
CID 107816095
2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 114121014
2-methyl-2-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 113369944
2-[2-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 116502253
2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 107638521
2-[2-(cyclobutylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 138673783
methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate
CID 155592482

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid (CID 113369963) is 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid is CC(C)CCCNc1nc(C(C)(C)C(=O)O)cs1.
What is the InChIKey of 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is VOWFTYQYOAYACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)6-5-7-14-12-15-10(8-18-12)13(3,4)11(16)17/h8-9H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid?
2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 270.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 113369963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).