(2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid

C11H15N3O3 — CID 103925598

IUPAC(2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccnnc1)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-11(2,3)8(10(16)17)14-9(15)7-4-5-12-13-6-7/h4-6,8H,1-3H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyDKPRTXIYLKQFBY-MRVPVSSYSA-N
MW237.26 g/mol
LogP0.71
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid

(2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid (PubChem CID 103925598) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid
PubChem CID103925598
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccnnc1)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-11(2,3)8(10(16)17)14-9(15)7-4-5-12-13-6-7/h4-6,8H,1-3H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyDKPRTXIYLKQFBY-MRVPVSSYSA-N
XLogP0.71
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid (CID 103925598) is (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)c1ccnnc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid?
The InChIKey is DKPRTXIYLKQFBY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-11(2,3)8(10(16)17)14-9(15)7-4-5-12-13-6-7/h4-6,8H,1-3H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(pyridazine-4-carbonylamino)butanoic acid is sourced from PubChem (CID 103925598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).