4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid

C15H18N2O6 — CID 120702865

IUPAC4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O
InChIInChI=1S/C15H18N2O6/c1-8-13(18)16-10-5-3-4-9(12(10)23-8)14(19)17-11(15(20)21)6-7-22-2/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyHYMHWHHDRRCIJA-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.63
Rot. Bonds6

About 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid

4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid (PubChem CID 120702865) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid
PubChem CID120702865
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O
InChIInChI=1S/C15H18N2O6/c1-8-13(18)16-10-5-3-4-9(12(10)23-8)14(19)17-11(15(20)21)6-7-22-2/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyHYMHWHHDRRCIJA-UHFFFAOYSA-N
XLogP0.63
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid (CID 120702865) is 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid is COCCC(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid?
The InChIKey is HYMHWHHDRRCIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-8-13(18)16-10-5-3-4-9(12(10)23-8)14(19)17-11(15(20)21)6-7-22-2/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid?
4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid has a molecular weight of 322.32 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120702865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).