methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate

C16H20N4O4 — CID 71707428

IUPACmethyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)C(C)n1nnc2ccccc2c1=O)C(C)C
InChIInChI=1S/C16H20N4O4/c1-9(2)13(16(23)24-4)17-14(21)10(3)20-15(22)11-7-5-6-8-12(11)18-19-20/h5-10,13H,1-4H3,(H,17,21)
InChIKeyVZELXFCJAFRMSF-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.67
Rot. Bonds5

About methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate

methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate (PubChem CID 71707428) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
PubChem CID71707428
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)C(C)n1nnc2ccccc2c1=O)C(C)C
InChIInChI=1S/C16H20N4O4/c1-9(2)13(16(23)24-4)17-14(21)10(3)20-15(22)11-7-5-6-8-12(11)18-19-20/h5-10,13H,1-4H3,(H,17,21)
InChIKeyVZELXFCJAFRMSF-UHFFFAOYSA-N
XLogP0.67
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
CID 71950958
(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 121349793
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 52900061
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate (CID 71707428) is methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate is COC(=O)C(NC(=O)C(C)n1nnc2ccccc2c1=O)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate?
The InChIKey is VZELXFCJAFRMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-9(2)13(16(23)24-4)17-14(21)10(3)20-15(22)11-7-5-6-8-12(11)18-19-20/h5-10,13H,1-4H3,(H,17,21).
What are the key properties of methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate?
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate has a molecular weight of 332.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate is sourced from PubChem (CID 71707428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).