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

C15H18N2O5 — CID 119136995

IUPAC3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CN1C(=O)COc2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-9(2)14(15(20)21)16-12(18)7-17-10-5-3-4-6-11(10)22-8-13(17)19/h3-6,9,14H,7-8H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyYSMZMCQRUICNBN-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.64
Rot. Bonds5

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

3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid (PubChem CID 119136995) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
PubChem CID119136995
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CN1C(=O)COc2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-9(2)14(15(20)21)16-12(18)7-17-10-5-3-4-6-11(10)22-8-13(17)19/h3-6,9,14H,7-8H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyYSMZMCQRUICNBN-UHFFFAOYSA-N
XLogP0.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18143465
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
4-methyl-4-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119203630
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
(2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide
CID 9225833

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid (CID 119136995) is 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid is CC(C)C(NC(=O)CN1C(=O)COc2ccccc21)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid?
The InChIKey is YSMZMCQRUICNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9(2)14(15(20)21)16-12(18)7-17-10-5-3-4-6-11(10)22-8-13(17)19/h3-6,9,14H,7-8H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid has a molecular weight of 306.32 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119136995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).