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

C16H18N2O6 — CID 82033923

IUPAC2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid
SMILESCCC(NC(=O)CCC(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O
InChIInChI=1S/C16H18N2O6/c1-2-10(16(22)23)17-14(20)6-4-12(19)9-3-5-13-11(7-9)18-15(21)8-24-13/h3,5,7,10H,2,4,6,8H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyPMCMJAYIJNKCGU-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.96
Rot. Bonds7

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

2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid (PubChem CID 82033923) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid
PubChem CID82033923
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid
SMILESCCC(NC(=O)CCC(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O
InChIInChI=1S/C16H18N2O6/c1-2-10(16(22)23)17-14(20)6-4-12(19)9-3-5-13-11(7-9)18-15(21)8-24-13/h3,5,7,10H,2,4,6,8H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyPMCMJAYIJNKCGU-UHFFFAOYSA-N
XLogP0.96
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
N-(4-methylphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344982
N-cyclopentyl-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344917
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(2-phenylethyl)butanamide
CID 110344950
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
N-(3-chlorophenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344996
N-(3-methoxyphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110345004
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102

Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid?
The IUPAC name of 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid (CID 82033923) is 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid is CCC(NC(=O)CCC(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O.
What is the InChIKey of 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid?
The InChIKey is PMCMJAYIJNKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-2-10(16(22)23)17-14(20)6-4-12(19)9-3-5-13-11(7-9)18-15(21)8-24-13/h3,5,7,10H,2,4,6,8H2,1H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid?
2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid has a molecular weight of 334.33 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid is sourced from PubChem (CID 82033923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).