3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate

C11H14N2O4S-2 — CID 7043166

IUPAC3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCc1nc(N(CCC(=O)[O-])CCC(=O)[O-])sc1C
InChIInChI=1S/C11H16N2O4S/c1-7-8(2)18-11(12-7)13(5-3-9(14)15)6-4-10(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)/p-2
InChIKeyDVENKSWDWSNPPL-UHFFFAOYSA-L
MW270.31 g/mol
LogP-1.15
Rot. Bonds7

About 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate

3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 7043166) has the molecular formula C11H14N2O4S-2 and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Name3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate
PubChem CID7043166
Molecular FormulaC11H14N2O4S-2
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCc1nc(N(CCC(=O)[O-])CCC(=O)[O-])sc1C
InChIInChI=1S/C11H16N2O4S/c1-7-8(2)18-11(12-7)13(5-3-9(14)15)6-4-10(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)/p-2
InChIKeyDVENKSWDWSNPPL-UHFFFAOYSA-L
XLogP-1.15
TPSA96.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate (CID 7043166) is 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate is Cc1nc(N(CCC(=O)[O-])CCC(=O)[O-])sc1C.
What is the InChIKey of 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is DVENKSWDWSNPPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16N2O4S/c1-7-8(2)18-11(12-7)13(5-3-9(14)15)6-4-10(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)/p-2.
What are the key properties of 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate?
3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 270.31 g/mol, XLogP of -1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 7043166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).