3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid

C12H19NO3S — CID 82440885

IUPAC3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCOCc1nc(CC(C)C)sc1CCC(=O)O
InChIInChI=1S/C12H19NO3S/c1-8(2)6-11-13-9(7-16-3)10(17-11)4-5-12(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyPLZWDFKLIVQSAF-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.51
Rot. Bonds7

About 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid

3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82440885) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID82440885
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCOCc1nc(CC(C)C)sc1CCC(=O)O
InChIInChI=1S/C12H19NO3S/c1-8(2)6-11-13-9(7-16-3)10(17-11)4-5-12(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyPLZWDFKLIVQSAF-UHFFFAOYSA-N
XLogP2.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid (CID 82440885) is 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid is COCc1nc(CC(C)C)sc1CCC(=O)O.
What is the InChIKey of 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is PLZWDFKLIVQSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(2)6-11-13-9(7-16-3)10(17-11)4-5-12(14)15/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid?
3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82440885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).