2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid

C13H23N3O2S — CID 122129108

IUPAC2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cnc(N(C)C)s1)C(=O)O
InChIInChI=1S/C13H23N3O2S/c1-5-13(6-2,11(17)18)9-14-7-10-8-15-12(19-10)16(3)4/h8,14H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyYRIDFHKKRZOJPW-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.19
Rot. Bonds8

About 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid

2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122129108) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122129108
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cnc(N(C)C)s1)C(=O)O
InChIInChI=1S/C13H23N3O2S/c1-5-13(6-2,11(17)18)9-14-7-10-8-15-12(19-10)16(3)4/h8,14H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyYRIDFHKKRZOJPW-UHFFFAOYSA-N
XLogP2.19
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid (CID 122129108) is 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cnc(N(C)C)s1)C(=O)O.
What is the InChIKey of 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is YRIDFHKKRZOJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-13(6-2,11(17)18)9-14-7-10-8-15-12(19-10)16(3)4/h8,14H,5-7,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid?
2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122129108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).