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

C18H24N4O4 — CID 4888084

IUPAC3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
SMILESCCC(C)C(C(=O)NC(C(=O)O)C(C)C)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4/c1-5-11(4)15(16(23)19-14(10(2)3)18(25)26)22-17(24)12-8-6-7-9-13(12)20-21-22/h6-11,14-15H,5H2,1-4H3,(H,19,23)(H,25,26)
InChIKeySCDUWICBAMMXDL-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.60
Rot. Bonds7

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

3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid (PubChem CID 4888084) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
PubChem CID4888084
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
SMILESCCC(C)C(C(=O)NC(C(=O)O)C(C)C)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4/c1-5-11(4)15(16(23)19-14(10(2)3)18(25)26)22-17(24)12-8-6-7-9-13(12)20-21-22/h6-11,14-15H,5H2,1-4H3,(H,19,23)(H,25,26)
InChIKeySCDUWICBAMMXDL-UHFFFAOYSA-N
XLogP1.60
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
CID 4892290
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
CID 2041012
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 92815601
3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
CID 4835127
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 41091476
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4901141
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 51427974

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid (CID 4888084) is 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid is CCC(C)C(C(=O)NC(C(=O)O)C(C)C)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid?
The InChIKey is SCDUWICBAMMXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-5-11(4)15(16(23)19-14(10(2)3)18(25)26)22-17(24)12-8-6-7-9-13(12)20-21-22/h6-11,14-15H,5H2,1-4H3,(H,19,23)(H,25,26).
What are the key properties of 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid?
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid has a molecular weight of 360.41 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid is sourced from PubChem (CID 4888084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).