2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

C13H16N2O4 — CID 117041985

IUPAC2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C13H16N2O4/c1-8(13(17)18)15-10-6-9(4-5-14)2-3-11(10)19-7-12(15)16/h2-3,6,8H,4-5,7,14H2,1H3,(H,17,18)
InChIKeyOZAHQHONXFVURF-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.39
Rot. Bonds4

About 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 117041985) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID117041985
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C13H16N2O4/c1-8(13(17)18)15-10-6-9(4-5-14)2-3-11(10)19-7-12(15)16/h2-3,6,8H,4-5,7,14H2,1H3,(H,17,18)
InChIKeyOZAHQHONXFVURF-UHFFFAOYSA-N
XLogP0.39
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
CID 115172522
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 117041985) is 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is CC(C(=O)O)N1C(=O)COc2ccc(CCN)cc21.
What is the InChIKey of 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is OZAHQHONXFVURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(13(17)18)15-10-6-9(4-5-14)2-3-11(10)19-7-12(15)16/h2-3,6,8H,4-5,7,14H2,1H3,(H,17,18).
What are the key properties of 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 117041985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).