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

C15H18N2O5 — CID 75795802

IUPAC3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)C1(C)Oc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-8(2)11(12(18)19)17-14(21)15(3)13(20)16-9-6-4-5-7-10(9)22-15/h4-8,11H,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyBEJAEKRIVWHZEZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.00
Rot. Bonds4

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

3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid (PubChem CID 75795802) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid
PubChem CID75795802
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)C1(C)Oc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-8(2)11(12(18)19)17-14(21)15(3)13(20)16-9-6-4-5-7-10(9)22-15/h4-8,11H,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyBEJAEKRIVWHZEZ-UHFFFAOYSA-N
XLogP1.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid (CID 75795802) is 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid is CC(C)C(NC(=O)C1(C)Oc2ccccc2NC1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid?
The InChIKey is BEJAEKRIVWHZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-8(2)11(12(18)19)17-14(21)15(3)13(20)16-9-6-4-5-7-10(9)22-15/h4-8,11H,1-3H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid?
3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 75795802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).