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

C16H18N2O6 — CID 82033065

IUPAC4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
SMILESCC(=O)c1ccc2c(c1)N(CC(=O)NCCCC(=O)O)C(=O)CO2
InChIInChI=1S/C16H18N2O6/c1-10(19)11-4-5-13-12(7-11)18(15(21)9-24-13)8-14(20)17-6-2-3-16(22)23/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,20)(H,22,23)
InChIKeyAKYKPVSJEXVTJT-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.60
Rot. Bonds7

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

4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid (PubChem CID 82033065) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
PubChem CID82033065
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
SMILESCC(=O)c1ccc2c(c1)N(CC(=O)NCCCC(=O)O)C(=O)CO2
InChIInChI=1S/C16H18N2O6/c1-10(19)11-4-5-13-12(7-11)18(15(21)9-24-13)8-14(20)17-6-2-3-16(22)23/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,20)(H,22,23)
InChIKeyAKYKPVSJEXVTJT-UHFFFAOYSA-N
XLogP0.60
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
CID 42786144
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
N,N-diethyl-4-[2-(ethylamino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012395
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-hexylacetamide
CID 3411032
N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 122175525
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide
CID 3250619
N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660975
N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660976
N-ethyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847180

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid (CID 82033065) is 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid is CC(=O)c1ccc2c(c1)N(CC(=O)NCCCC(=O)O)C(=O)CO2.
What is the InChIKey of 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid?
The InChIKey is AKYKPVSJEXVTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-10(19)11-4-5-13-12(7-11)18(15(21)9-24-13)8-14(20)17-6-2-3-16(22)23/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,20)(H,22,23).
What are the key properties of 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid?
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid has a molecular weight of 334.33 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 82033065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).