2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid

C12H15N3O4 — CID 115241032

IUPAC2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESNc1ccc2c(c1)N(CCC(N)C(=O)O)C(=O)CO2
InChIInChI=1S/C12H15N3O4/c13-7-1-2-10-9(5-7)15(11(16)6-19-10)4-3-8(14)12(17)18/h1-2,5,8H,3-4,6,13-14H2,(H,17,18)
InChIKeyQGUDBEKFGBZHTN-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.20
Rot. Bonds4

About 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid

2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 115241032) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID115241032
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESNc1ccc2c(c1)N(CCC(N)C(=O)O)C(=O)CO2
InChIInChI=1S/C12H15N3O4/c13-7-1-2-10-9(5-7)15(11(16)6-19-10)4-3-8(14)12(17)18/h1-2,5,8H,3-4,6,13-14H2,(H,17,18)
InChIKeyQGUDBEKFGBZHTN-UHFFFAOYSA-N
XLogP-0.20
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
CID 115179616
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
CID 82057944
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (CID 115241032) is 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is Nc1ccc2c(c1)N(CCC(N)C(=O)O)C(=O)CO2.
What is the InChIKey of 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is QGUDBEKFGBZHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-7-1-2-10-9(5-7)15(11(16)6-19-10)4-3-8(14)12(17)18/h1-2,5,8H,3-4,6,13-14H2,(H,17,18).
What are the key properties of 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 265.27 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 115241032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).