4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid

C12H22N2O5S — CID 43360144

IUPAC4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CCCCN1S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S/c1-13(8-5-7-11(15)16)12(17)10-6-3-4-9-14(10)20(2,18)19/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyNHLOXQMKLHQULO-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.12
Rot. Bonds6

About 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid

4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid (PubChem CID 43360144) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid
PubChem CID43360144
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CCCCN1S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S/c1-13(8-5-7-11(15)16)12(17)10-6-3-4-9-14(10)20(2,18)19/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyNHLOXQMKLHQULO-UHFFFAOYSA-N
XLogP0.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxypropyl)-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 114230556
3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 60845046
3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 93435543
3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 97098894
3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119232881
(2S)-N-methyl-N-(4-methylcyclohexyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 95294312
ethyl 2-[methyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 55003930
6-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 43352987
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125148660
4-[bicyclo[3.1.0]hexane-6-carbonyl(methyl)amino]butanoic acid
CID 81456744
4-[(2-aminocyclopentanecarbonyl)-methylamino]butanoic acid
CID 64823823
N-[(2,4-dimethylphenyl)methyl]-N-methyl-1-methylsulfonylpiperidine-2-carboxamide
CID 47021840

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid (CID 43360144) is 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CCCCN1S(C)(=O)=O.
What is the InChIKey of 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid?
The InChIKey is NHLOXQMKLHQULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-13(8-5-7-11(15)16)12(17)10-6-3-4-9-14(10)20(2,18)19/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid?
4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43360144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).