methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate

C16H20N4O4 — CID 8879254

IUPACmethyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)OC
InChIInChI=1S/C16H20N4O4/c1-4-10(2)14(16(23)24-3)17-13(21)9-20-15(22)11-7-5-6-8-12(11)18-19-20/h5-8,10,14H,4,9H2,1-3H3,(H,17,21)/t10-,14-/m0/s1
InChIKeyKQGGORKKDBKXNI-HZMBPMFUSA-N
MW332.36 g/mol
LogP0.50
Rot. Bonds6

About methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate (PubChem CID 8879254) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
PubChem CID8879254
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)OC
InChIInChI=1S/C16H20N4O4/c1-4-10(2)14(16(23)24-3)17-13(21)9-20-15(22)11-7-5-6-8-12(11)18-19-20/h5-8,10,14H,4,9H2,1-3H3,(H,17,21)/t10-,14-/m0/s1
InChIKeyKQGGORKKDBKXNI-HZMBPMFUSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
N-[1-(4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349665
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
N-[1-(4-chlorophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24600817
N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 7529253
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-pyridin-2-ylpropyl]acetamide
CID 95228796
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate (CID 8879254) is methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate?
The InChIKey is KQGGORKKDBKXNI-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-4-10(2)14(16(23)24-3)17-13(21)9-20-15(22)11-7-5-6-8-12(11)18-19-20/h5-8,10,14H,4,9H2,1-3H3,(H,17,21)/t10-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate has a molecular weight of 332.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate is sourced from PubChem (CID 8879254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).