3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid

C14H19NO4 — CID 116819746

IUPAC3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid
SMILESCc1ccc(C)c(OC(=O)N(C)CCC(=O)O)c1C
InChIInChI=1S/C14H19NO4/c1-9-5-6-10(2)13(11(9)3)19-14(18)15(4)8-7-12(16)17/h5-6H,7-8H2,1-4H3,(H,16,17)
InChIKeyMSJKYZINLZQSNT-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.52
Rot. Bonds4

About 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid

3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid (PubChem CID 116819746) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid
PubChem CID116819746
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid
SMILESCc1ccc(C)c(OC(=O)N(C)CCC(=O)O)c1C
InChIInChI=1S/C14H19NO4/c1-9-5-6-10(2)13(11(9)3)19-14(18)15(4)8-7-12(16)17/h5-6H,7-8H2,1-4H3,(H,16,17)
InChIKeyMSJKYZINLZQSNT-UHFFFAOYSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid?
The IUPAC name of 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid (CID 116819746) is 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid?
The canonical SMILES for 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid is Cc1ccc(C)c(OC(=O)N(C)CCC(=O)O)c1C.
What is the InChIKey of 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid?
The InChIKey is MSJKYZINLZQSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-5-6-10(2)13(11(9)3)19-14(18)15(4)8-7-12(16)17/h5-6H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid?
3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid is sourced from PubChem (CID 116819746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).