2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid

C12H22N2O5S — CID 81367181

IUPAC2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-12(2,11(16)17)8-13-10(15)9-4-6-14(7-5-9)20(3,18)19/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyDQMUSPWJZUKCMH-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.12
Rot. Bonds5

About 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid (PubChem CID 81367181) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
PubChem CID81367181
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-12(2,11(16)17)8-13-10(15)9-4-6-14(7-5-9)20(3,18)19/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyDQMUSPWJZUKCMH-UHFFFAOYSA-N
XLogP-0.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81369311
N-(2-amino-2-ethylbutyl)-1-methylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 119642002
2,2-dimethyl-3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 124585096
2,2-dimethyl-3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 81368766
N-[(2R)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 94909046
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
N-[(4-ethylcyclohexyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 48861702
2-methoxy-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 106107966
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 110292609
2,2-dimethyl-3-[(3-methylcyclobutanecarbonyl)amino]propanoic acid
CID 115910003
2,2-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 118217451

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid (CID 81367181) is 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid is CC(C)(CNC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid?
The InChIKey is DQMUSPWJZUKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-12(2,11(16)17)8-13-10(15)9-4-6-14(7-5-9)20(3,18)19/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81367181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).