4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid

C17H22N2O5 — CID 82033813

IUPAC4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid
SMILESCc1ccc2c(c1)N(C(C)C(=O)NCCCC(=O)O)C(=O)C(C)O2
InChIInChI=1S/C17H22N2O5/c1-10-6-7-14-13(9-10)19(17(23)12(3)24-14)11(2)16(22)18-8-4-5-15(20)21/h6-7,9,11-12H,4-5,8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyJHHFDDGBBYOEQB-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.48
Rot. Bonds6

About 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid

4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid (PubChem CID 82033813) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid
PubChem CID82033813
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid
SMILESCc1ccc2c(c1)N(C(C)C(=O)NCCCC(=O)O)C(=O)C(C)O2
InChIInChI=1S/C17H22N2O5/c1-10-6-7-14-13(9-10)19(17(23)12(3)24-14)11(2)16(22)18-8-4-5-15(20)21/h6-7,9,11-12H,4-5,8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyJHHFDDGBBYOEQB-UHFFFAOYSA-N
XLogP1.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23409914
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylpropanamide
CID 23409595
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3381852
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)propanamide
CID 23409620
N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409830
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)propanamide
CID 15992925
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
N-cyclopropyl-2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051566
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid (CID 82033813) is 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid is Cc1ccc2c(c1)N(C(C)C(=O)NCCCC(=O)O)C(=O)C(C)O2.
What is the InChIKey of 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid?
The InChIKey is JHHFDDGBBYOEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10-6-7-14-13(9-10)19(17(23)12(3)24-14)11(2)16(22)18-8-4-5-15(20)21/h6-7,9,11-12H,4-5,8H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid?
4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 82033813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).