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

C12H20N2O2S2 — CID 103488756

IUPAC3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCSCCC(C)N(C)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H20N2O2S2/c1-9(6-7-17-3)14(2)12-13-10(8-18-12)4-5-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyWOXHKTZHDJFVRM-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.74
Rot. Bonds8

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

3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103488756) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103488756
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCSCCC(C)N(C)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H20N2O2S2/c1-9(6-7-17-3)14(2)12-13-10(8-18-12)4-5-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyWOXHKTZHDJFVRM-UHFFFAOYSA-N
XLogP2.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103488756) is 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid is CSCCC(C)N(C)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is WOXHKTZHDJFVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-9(6-7-17-3)14(2)12-13-10(8-18-12)4-5-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 288.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103488756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).