2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid

C15H19N3O4 — CID 126435916

IUPAC2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2C)cc(C)n1
InChIInChI=1S/C15H19N3O4/c1-9-6-12(7-10(2)16-9)15(22)18-5-4-17(8-13(19)20)14(21)11(18)3/h6-7,11H,4-5,8H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyGLSKPZIRWHLGRH-NSHDSACASA-N
MW305.33 g/mol
LogP0.46
Rot. Bonds3

About 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid (PubChem CID 126435916) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid
PubChem CID126435916
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2C)cc(C)n1
InChIInChI=1S/C15H19N3O4/c1-9-6-12(7-10(2)16-9)15(22)18-5-4-17(8-13(19)20)14(21)11(18)3/h6-7,11H,4-5,8H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyGLSKPZIRWHLGRH-NSHDSACASA-N
XLogP0.46
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid (CID 126435916) is 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid is Cc1cc(C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2C)cc(C)n1.
What is the InChIKey of 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is GLSKPZIRWHLGRH-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O4/c1-9-6-12(7-10(2)16-9)15(22)18-5-4-17(8-13(19)20)14(21)11(18)3/h6-7,11H,4-5,8H2,1-3H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 305.33 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(2,6-dimethylpyridine-4-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 126435916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).