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

C17H24N2O4 — CID 95508326

IUPAC3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
SMILESCCN1C(=O)COc2ccc(N(CCC(=O)O)CC(C)C)cc21
InChIInChI=1S/C17H24N2O4/c1-4-19-14-9-13(5-6-15(14)23-11-16(19)20)18(10-12(2)3)8-7-17(21)22/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,21,22)
InChIKeyJCSBIGAXMMOTIR-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.37
Rot. Bonds7

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

3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 95508326) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
PubChem CID95508326
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
SMILESCCN1C(=O)COc2ccc(N(CCC(=O)O)CC(C)C)cc21
InChIInChI=1S/C17H24N2O4/c1-4-19-14-9-13(5-6-15(14)23-11-16(19)20)18(10-12(2)3)8-7-17(21)22/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,21,22)
InChIKeyJCSBIGAXMMOTIR-UHFFFAOYSA-N
XLogP2.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508321
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
CID 82310513
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 119190409
3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
CID 82351978
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one
CID 82262109
methyl 4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4-hydroxybutanoate
CID 82347035
2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 115219347

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid (CID 95508326) is 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid is CCN1C(=O)COc2ccc(N(CCC(=O)O)CC(C)C)cc21.
What is the InChIKey of 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is JCSBIGAXMMOTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-19-14-9-13(5-6-15(14)23-11-16(19)20)18(10-12(2)3)8-7-17(21)22/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid?
3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 95508326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).