3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid

C21H28N2O6 — CID 84568993

IUPAC3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N(CCC)CCC(=O)O)C(=O)C(C)O2
InChIInChI=1S/C21H28N2O6/c1-4-6-17(24)15-7-8-18-16(12-15)23(21(28)14(3)29-18)13-19(25)22(10-5-2)11-9-20(26)27/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,26,27)
InChIKeyHDHRFTYPAGPONX-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.50
Rot. Bonds10

About 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid

3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid (PubChem CID 84568993) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
PubChem CID84568993
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N(CCC)CCC(=O)O)C(=O)C(C)O2
InChIInChI=1S/C21H28N2O6/c1-4-6-17(24)15-7-8-18-16(12-15)23(21(28)14(3)29-18)13-19(25)22(10-5-2)11-9-20(26)27/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,26,27)
InChIKeyHDHRFTYPAGPONX-UHFFFAOYSA-N
XLogP2.50
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid with MolForge

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Related Compounds

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-butyl-N-ethylacetamide
CID 84568543
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-bis(prop-2-enyl)acetamide
CID 84568556
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84566444
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
CID 84568566
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 84563052

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid?
The IUPAC name of 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid (CID 84568993) is 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid?
The canonical SMILES for 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid is CCCC(=O)c1ccc2c(c1)N(CC(=O)N(CCC)CCC(=O)O)C(=O)C(C)O2.
What is the InChIKey of 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid?
The InChIKey is HDHRFTYPAGPONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-4-6-17(24)15-7-8-18-16(12-15)23(21(28)14(3)29-18)13-19(25)22(10-5-2)11-9-20(26)27/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,26,27).
What are the key properties of 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid?
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid has a molecular weight of 404.46 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid is sourced from PubChem (CID 84568993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).