(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid

C13H15N3O3 — CID 94654599

IUPAC(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
SMILESCC[C@@H](C)[C@H](C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C13H15N3O3/c1-3-8(2)11(13(18)19)16-12(17)9-6-4-5-7-10(9)14-15-16/h4-8,11H,3H2,1-2H3,(H,18,19)/t8-,11-/m1/s1
InChIKeyNTNMVFQETBLBRH-LDYMZIIASA-N
MW261.28 g/mol
LogP1.46
Rot. Bonds4

About (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid

(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid (PubChem CID 94654599) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
PubChem CID94654599
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
SMILESCC[C@@H](C)[C@H](C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C13H15N3O3/c1-3-8(2)11(13(18)19)16-12(17)9-6-4-5-7-10(9)14-15-16/h4-8,11H,3H2,1-2H3,(H,18,19)/t8-,11-/m1/s1
InChIKeyNTNMVFQETBLBRH-LDYMZIIASA-N
XLogP1.46
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
CID 4892290
2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 63074080
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 4906707
3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
CID 7618889
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4901141
(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 21311427
3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907590

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid?
The IUPAC name of (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid (CID 94654599) is (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid.
What is the SMILES notation for (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid?
The canonical SMILES for (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid is CC[C@@H](C)[C@H](C(=O)O)n1nnc2ccccc2c1=O.
What is the InChIKey of (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid?
The InChIKey is NTNMVFQETBLBRH-LDYMZIIASA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-8(2)11(13(18)19)16-12(17)9-6-4-5-7-10(9)14-15-16/h4-8,11H,3H2,1-2H3,(H,18,19)/t8-,11-/m1/s1.
What are the key properties of (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid?
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid is sourced from PubChem (CID 94654599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).