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

C19H24N2O7 — CID 84566414

IUPAC2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)NC(C(=O)O)C(C)O)C(=O)C(C)O2
InChIInChI=1S/C19H24N2O7/c1-4-5-14(23)12-6-7-15-13(8-12)21(18(25)11(3)28-15)9-16(24)20-17(10(2)22)19(26)27/h6-8,10-11,17,22H,4-5,9H2,1-3H3,(H,20,24)(H,26,27)
InChIKeyKNKSEGVLZDWRIP-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.73
Rot. Bonds8

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

2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 84566414) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID84566414
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)NC(C(=O)O)C(C)O)C(=O)C(C)O2
InChIInChI=1S/C19H24N2O7/c1-4-5-14(23)12-6-7-15-13(8-12)21(18(25)11(3)28-15)9-16(24)20-17(10(2)22)19(26)27/h6-8,10-11,17,22H,4-5,9H2,1-3H3,(H,20,24)(H,26,27)
InChIKeyKNKSEGVLZDWRIP-UHFFFAOYSA-N
XLogP0.73
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-(4-methylpiperazin-1-yl)acetamide
CID 84566444
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-chlorophenyl)acetamide
CID 84563095
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 84563089
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 84562499
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 84563120
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 84563116
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,5-dichlorophenyl)acetamide
CID 84563038

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid (CID 84566414) is 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid is CCCC(=O)c1ccc2c(c1)N(CC(=O)NC(C(=O)O)C(C)O)C(=O)C(C)O2.
What is the InChIKey of 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KNKSEGVLZDWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-4-5-14(23)12-6-7-15-13(8-12)21(18(25)11(3)28-15)9-16(24)20-17(10(2)22)19(26)27/h6-8,10-11,17,22H,4-5,9H2,1-3H3,(H,20,24)(H,26,27).
What are the key properties of 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 392.41 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 84566414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).