2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid

C13H22N2O2S2 — CID 122128230

IUPAC2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ncc(CSC)s1)C(=O)O
InChIInChI=1S/C13H22N2O2S2/c1-4-13(5-2,12(16)17)9-14-7-11-15-6-10(19-11)8-18-3/h6,14H,4-5,7-9H2,1-3H3,(H,16,17)
InChIKeyGSRSSUHEZWVAKP-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.99
Rot. Bonds9

About 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid (PubChem CID 122128230) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid
PubChem CID122128230
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ncc(CSC)s1)C(=O)O
InChIInChI=1S/C13H22N2O2S2/c1-4-13(5-2,12(16)17)9-14-7-11-15-6-10(19-11)8-18-3/h6,14H,4-5,7-9H2,1-3H3,(H,16,17)
InChIKeyGSRSSUHEZWVAKP-UHFFFAOYSA-N
XLogP2.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid (CID 122128230) is 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ncc(CSC)s1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid?
The InChIKey is GSRSSUHEZWVAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-4-13(5-2,12(16)17)9-14-7-11-15-6-10(19-11)8-18-3/h6,14H,4-5,7-9H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid has a molecular weight of 302.47 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122128230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).