2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid

C13H24N2O5S — CID 61196765

IUPAC2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCC1CCCCN1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-3-10-6-4-5-8-15(10)13(18)14-11(12(16)17)7-9-21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKZFKJUCOZXVPAZ-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.85
Rot. Bonds6

About 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 61196765) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID61196765
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCC1CCCCN1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-3-10-6-4-5-8-15(10)13(18)14-11(12(16)17)7-9-21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKZFKJUCOZXVPAZ-UHFFFAOYSA-N
XLogP0.85
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methoxybutanoic acid
CID 62480415
(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid
CID 104690935
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
CID 107567722
(2S)-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107826455
(2R)-3-hydroxy-2-[(2-propylpiperidine-1-carbonyl)amino]propanoic acid
CID 83055978
(2R)-2-[(2-ethylpyrrolidine-1-carbonyl)amino]hexanedioic acid
CID 107838651
(2S)-4-hydroxy-2-[(2-propylpiperidine-1-carbonyl)amino]butanoic acid
CID 107828734
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61209577
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
CID 104690934
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527
(2R)-4-amino-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826453
4-amino-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 61207093

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 61196765) is 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid is CCC1CCCCN1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is KZFKJUCOZXVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-3-10-6-4-5-8-15(10)13(18)14-11(12(16)17)7-9-21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61196765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).