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

C18H24N4O4 — CID 39309806

IUPACmethyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4/c1-12(2)11-15(18(25)26-3)19-16(23)9-6-10-22-17(24)13-7-4-5-8-14(13)20-21-22/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyZKEJMKASHLBGSY-HNNXBMFYSA-N
MW360.41 g/mol
LogP1.28
Rot. Bonds8

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

methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate (PubChem CID 39309806) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
PubChem CID39309806
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Namemethyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4/c1-12(2)11-15(18(25)26-3)19-16(23)9-6-10-22-17(24)13-7-4-5-8-14(13)20-21-22/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyZKEJMKASHLBGSY-HNNXBMFYSA-N
XLogP1.28
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N,N,4-trimethyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]pentanamide
CID 51950558
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 124844233
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 92815601
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 91822050
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 46649392
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 94798288
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate (CID 39309806) is methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CCCn1nnc2ccccc2c1=O.
What is the InChIKey of methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate?
The InChIKey is ZKEJMKASHLBGSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(2)11-15(18(25)26-3)19-16(23)9-6-10-22-17(24)13-7-4-5-8-14(13)20-21-22/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,19,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate?
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate has a molecular weight of 360.41 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate is sourced from PubChem (CID 39309806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).