3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid

C17H22N2O6 — CID 5004859

IUPAC3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid
SMILESCOc1cc(-c2cc(NC(C(=O)O)C(C)C)on2)cc(OC)c1OC
InChIInChI=1S/C17H22N2O6/c1-9(2)15(17(20)21)18-14-8-11(19-25-14)10-6-12(22-3)16(24-5)13(7-10)23-4/h6-9,15,18H,1-5H3,(H,20,21)
InChIKeyDREQRZYCSOHHRJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.89
Rot. Bonds8

About 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid

3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid (PubChem CID 5004859) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid
PubChem CID5004859
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid
SMILESCOc1cc(-c2cc(NC(C(=O)O)C(C)C)on2)cc(OC)c1OC
InChIInChI=1S/C17H22N2O6/c1-9(2)15(17(20)21)18-14-8-11(19-25-14)10-6-12(22-3)16(24-5)13(7-10)23-4/h6-9,15,18H,1-5H3,(H,20,21)
InChIKeyDREQRZYCSOHHRJ-UHFFFAOYSA-N
XLogP2.89
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid (CID 5004859) is 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid is COc1cc(-c2cc(NC(C(=O)O)C(C)C)on2)cc(OC)c1OC.
What is the InChIKey of 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid?
The InChIKey is DREQRZYCSOHHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-9(2)15(17(20)21)18-14-8-11(19-25-14)10-6-12(22-3)16(24-5)13(7-10)23-4/h6-9,15,18H,1-5H3,(H,20,21).
What are the key properties of 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid?
3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid has a molecular weight of 350.37 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 5004859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).