3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid

C17H22N2O5 — CID 82032784

IUPAC3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)N(C)CCC(=O)O)C1=O
InChIInChI=1S/C17H22N2O5/c1-4-13-17(23)19(10-15(20)18(3)8-7-16(21)22)12-9-11(2)5-6-14(12)24-13/h5-6,9,13H,4,7-8,10H2,1-3H3,(H,21,22)
InChIKeyRHEYPALWOVMFCX-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.43
Rot. Bonds6

About 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid

3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid (PubChem CID 82032784) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
PubChem CID82032784
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)N(C)CCC(=O)O)C1=O
InChIInChI=1S/C17H22N2O5/c1-4-13-17(23)19(10-15(20)18(3)8-7-16(21)22)12-9-11(2)5-6-14(12)24-13/h5-6,9,13H,4,7-8,10H2,1-3H3,(H,21,22)
InChIKeyRHEYPALWOVMFCX-UHFFFAOYSA-N
XLogP1.43
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid (CID 82032784) is 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid is CCC1Oc2ccc(C)cc2N(CC(=O)N(C)CCC(=O)O)C1=O.
What is the InChIKey of 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid?
The InChIKey is RHEYPALWOVMFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-13-17(23)19(10-15(20)18(3)8-7-16(21)22)12-9-11(2)5-6-14(12)24-13/h5-6,9,13H,4,7-8,10H2,1-3H3,(H,21,22).
What are the key properties of 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid?
3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 82032784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).