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

C15H18N4O4 — CID 4886449

IUPAC2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C(C)C)n1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C15H18N4O4/c1-8(2)12(13(20)16-9(3)15(22)23)19-14(21)10-6-4-5-7-11(10)17-18-19/h4-9,12H,1-3H3,(H,16,20)(H,22,23)
InChIKeyVVOFXJZMSNYBFE-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.58
Rot. Bonds5

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

2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid (PubChem CID 4886449) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
PubChem CID4886449
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C(C)C)n1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C15H18N4O4/c1-8(2)12(13(20)16-9(3)15(22)23)19-14(21)10-6-4-5-7-11(10)17-18-19/h4-9,12H,1-3H3,(H,16,20)(H,22,23)
InChIKeyVVOFXJZMSNYBFE-UHFFFAOYSA-N
XLogP0.58
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
CID 2041012
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-3-ylbutanamide
CID 4911365
(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
CID 6851451
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4901141
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4974474
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 97266298
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 40921687
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 41091476

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid (CID 4886449) is 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid is CC(NC(=O)C(C(C)C)n1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid?
The InChIKey is VVOFXJZMSNYBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-8(2)12(13(20)16-9(3)15(22)23)19-14(21)10-6-4-5-7-11(10)17-18-19/h4-9,12H,1-3H3,(H,16,20)(H,22,23).
What are the key properties of 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid?
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 4886449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).