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

C16H20N4O4 — CID 94797951

IUPACmethyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
SMILESCC[C@@](C)(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)OC
InChIInChI=1S/C16H20N4O4/c1-4-16(2,15(23)24-3)17-13(21)9-10-20-14(22)11-7-5-6-8-12(11)18-19-20/h5-8H,4,9-10H2,1-3H3,(H,17,21)/t16-/m1/s1
InChIKeyNKCIURCJHGCHIA-MRXNPFEDSA-N
MW332.36 g/mol
LogP0.64
Rot. Bonds6

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

methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate (PubChem CID 94797951) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
PubChem CID94797951
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
SMILESCC[C@@](C)(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)OC
InChIInChI=1S/C16H20N4O4/c1-4-16(2,15(23)24-3)17-13(21)9-10-20-14(22)11-7-5-6-8-12(11)18-19-20/h5-8H,4,9-10H2,1-3H3,(H,17,21)/t16-/m1/s1
InChIKeyNKCIURCJHGCHIA-MRXNPFEDSA-N
XLogP0.64
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(4-oxoquinazolin-3-yl)propanamide
CID 134061354
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
N-(4-methoxycyclohexyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 56805820
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449254
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate?
The IUPAC name of methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate (CID 94797951) is methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate.
What is the SMILES notation for methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate?
The canonical SMILES for methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate is CC[C@@](C)(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)OC.
What is the InChIKey of methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate?
The InChIKey is NKCIURCJHGCHIA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-4-16(2,15(23)24-3)17-13(21)9-10-20-14(22)11-7-5-6-8-12(11)18-19-20/h5-8H,4,9-10H2,1-3H3,(H,17,21)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate?
methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate has a molecular weight of 332.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate is sourced from PubChem (CID 94797951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).