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

C12H18N2O2S2 — CID 107298664

IUPAC2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1csc(NCC2CCSC2)n1
InChIInChI=1S/C12H18N2O2S2/c1-12(2,10(15)16)9-7-18-11(14-9)13-5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHRVIBQFRYTVJNP-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.67
Rot. Bonds5

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

2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 107298664) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID107298664
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1csc(NCC2CCSC2)n1
InChIInChI=1S/C12H18N2O2S2/c1-12(2,10(15)16)9-7-18-11(14-9)13-5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHRVIBQFRYTVJNP-UHFFFAOYSA-N
XLogP2.67
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate
CID 107298660
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-[2-(cyclobutylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 138673783
ethyl 2-methyl-2-[2-(thiolan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 103065161
2-methyl-2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]propanoic acid
CID 113369963
2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 114121014
2-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369939
2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 107298316
2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid
CID 112752487
methyl 2-[2-(cyclopropylmethylamino)-1,3-thiazol-4-yl]acetate
CID 80575405
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]acetic acid
CID 80574969

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid (CID 107298664) is 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid is CC(C)(C(=O)O)c1csc(NCC2CCSC2)n1.
What is the InChIKey of 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is HRVIBQFRYTVJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-12(2,10(15)16)9-7-18-11(14-9)13-5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid?
2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 107298664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).