2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid

C15H20N2O4 — CID 82261895

IUPAC2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid
SMILESCCC1CNc2cc(C(=O)CNC(C)C(=O)O)ccc2O1
InChIInChI=1S/C15H20N2O4/c1-3-11-7-17-12-6-10(4-5-14(12)21-11)13(18)8-16-9(2)15(19)20/h4-6,9,11,16-17H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyDGWGIHPCIUGVCV-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.51
Rot. Bonds6

About 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid

2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid (PubChem CID 82261895) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid
PubChem CID82261895
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid
SMILESCCC1CNc2cc(C(=O)CNC(C)C(=O)O)ccc2O1
InChIInChI=1S/C15H20N2O4/c1-3-11-7-17-12-6-10(4-5-14(12)21-11)13(18)8-16-9(2)15(19)20/h4-6,9,11,16-17H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyDGWGIHPCIUGVCV-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid (CID 82261895) is 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid is CCC1CNc2cc(C(=O)CNC(C)C(=O)O)ccc2O1.
What is the InChIKey of 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is DGWGIHPCIUGVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-11-7-17-12-6-10(4-5-14(12)21-11)13(18)8-16-9(2)15(19)20/h4-6,9,11,16-17H,3,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid?
2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 82261895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).