3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid

C13H24N2O5S — CID 81369311

IUPAC3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)NCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H24N2O5S/c1-4-21(19,20)15-7-5-10(6-8-15)11(16)14-9-13(2,3)12(17)18/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyHYUVRUYNVVUAIU-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.28
Rot. Bonds6

About 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 81369311) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID81369311
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)NCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H24N2O5S/c1-4-21(19,20)15-7-5-10(6-8-15)11(16)14-9-13(2,3)12(17)18/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyHYUVRUYNVVUAIU-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 81367181
methyl 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]acetate
CID 43407010
2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241575
5-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]pentanoic acid
CID 62032483
1-ethylsulfonyl-N-heptylpiperidine-4-carboxamide
CID 174300935
2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethyl-dimethylazanium
CID 3636219
2,2-dimethyl-3-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid
CID 124570818
3-[(1-benzylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119250204
4-[4-(ethylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302523
3-[4-(ethylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid
CID 60950734
2,2-dimethyl-3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 81368766
N-(2-amino-2-ethylbutyl)-1-methylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 119642002

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 81369311) is 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid is CCS(=O)(=O)N1CCC(C(=O)NCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is HYUVRUYNVVUAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-4-21(19,20)15-7-5-10(6-8-15)11(16)14-9-13(2,3)12(17)18/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81369311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).