(2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid

C14H21N3O4S — CID 166400183

IUPAC(2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(N[C@@H](CC2CCCCC2)C(=O)O)nn1
InChIInChI=1S/C14H21N3O4S/c1-22(20,21)13-8-7-12(16-17-13)15-11(14(18)19)9-10-5-3-2-4-6-10/h7-8,10-11H,2-6,9H2,1H3,(H,15,16)(H,18,19)/t11-/m0/s1
InChIKeyQAHQEDWNTPALIJ-NSHDSACASA-N
MW327.41 g/mol
LogP1.72
Rot. Bonds6

About (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid

(2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid (PubChem CID 166400183) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid
PubChem CID166400183
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(N[C@@H](CC2CCCCC2)C(=O)O)nn1
InChIInChI=1S/C14H21N3O4S/c1-22(20,21)13-8-7-12(16-17-13)15-11(14(18)19)9-10-5-3-2-4-6-10/h7-8,10-11H,2-6,9H2,1H3,(H,15,16)(H,18,19)/t11-/m0/s1
InChIKeyQAHQEDWNTPALIJ-NSHDSACASA-N
XLogP1.72
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid (CID 166400183) is (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid is CS(=O)(=O)c1ccc(N[C@@H](CC2CCCCC2)C(=O)O)nn1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid?
The InChIKey is QAHQEDWNTPALIJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-22(20,21)13-8-7-12(16-17-13)15-11(14(18)19)9-10-5-3-2-4-6-10/h7-8,10-11H,2-6,9H2,1H3,(H,15,16)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid?
(2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid has a molecular weight of 327.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[(6-methylsulfonylpyridazin-3-yl)amino]propanoic acid is sourced from PubChem (CID 166400183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).