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

C17H20N4O6 — CID 2041013

IUPAC(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H20N4O6/c1-9(2)14(15(24)18-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)19-20-21/h3-6,9,12,14H,7-8H2,1-2H3,(H,18,24)(H,22,23)(H,26,27)/t12-,14-/m0/s1
InChIKeyZHHACFJLJHWRSJ-JSGCOSHPSA-N
MW376.37 g/mol
LogP0.42
Rot. Bonds8

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

(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid (PubChem CID 2041013) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
PubChem CID2041013
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H20N4O6/c1-9(2)14(15(24)18-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)19-20-21/h3-6,9,12,14H,7-8H2,1-2H3,(H,18,24)(H,22,23)(H,26,27)/t12-,14-/m0/s1
InChIKeyZHHACFJLJHWRSJ-JSGCOSHPSA-N
XLogP0.42
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
CID 2041012
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid
CID 4887259
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid
CID 4894424
4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid
CID 4972870
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 71705964
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-3-ylbutanamide
CID 4911365
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4974474
3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4887312
4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 4970961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid (CID 2041013) is (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid is CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)n1nnc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid?
The InChIKey is ZHHACFJLJHWRSJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-9(2)14(15(24)18-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)19-20-21/h3-6,9,12,14H,7-8H2,1-2H3,(H,18,24)(H,22,23)(H,26,27)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid has a molecular weight of 376.37 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 2041013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).