2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid

C13H16N2O5 — CID 104526044

IUPAC2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
SMILESNC(COCC(=O)O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C13H16N2O5/c14-10(6-19-7-12(16)17)8-1-2-11-9(5-8)13(18)15-3-4-20-11/h1-2,5,10H,3-4,6-7,14H2,(H,15,18)(H,16,17)
InChIKeyMLUOBVUKOJFFEJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.09
Rot. Bonds5

About 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid

2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid (PubChem CID 104526044) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
PubChem CID104526044
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
SMILESNC(COCC(=O)O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C13H16N2O5/c14-10(6-19-7-12(16)17)8-1-2-11-9(5-8)13(18)15-3-4-20-11/h1-2,5,10H,3-4,6-7,14H2,(H,15,18)(H,16,17)
InChIKeyMLUOBVUKOJFFEJ-UHFFFAOYSA-N
XLogP-0.09
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
CID 104526058
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525792
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
CID 104525537
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethoxy]acetic acid
CID 61328984
7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526628

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid (CID 104526044) is 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid is NC(COCC(=O)O)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid?
The InChIKey is MLUOBVUKOJFFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c14-10(6-19-7-12(16)17)8-1-2-11-9(5-8)13(18)15-3-4-20-11/h1-2,5,10H,3-4,6-7,14H2,(H,15,18)(H,16,17).
What are the key properties of 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid?
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid has a molecular weight of 280.28 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid is sourced from PubChem (CID 104526044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).