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

C12H22N2O5S — CID 65218125

IUPAC2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C1CCCCN1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-9(12(16)17)8-13-11(15)10-6-4-5-7-14(10)20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVLZZGJJLTKBDBC-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.03
Rot. Bonds6

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

2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 65218125) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid
PubChem CID65218125
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C1CCCCN1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-9(12(16)17)8-13-11(15)10-6-4-5-7-14(10)20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVLZZGJJLTKBDBC-UHFFFAOYSA-N
XLogP0.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 62676219
(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 125154147
(2S)-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 94014919
N-(3-methyl-2-propan-2-ylbutyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 102915113
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 86823860
N-(2-hydroxy-4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 103771592
2-hydroxy-2-methyl-3-[(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 66172342
1-methylsulfonyl-N-pentan-3-ylpyrrolidine-2-carboxamide
CID 134050674
N-(1,3-dihydroxypropan-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 65309919
2-[[(2-carbamoylpiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65221074
(2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 94026257
(2R)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 124831536

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid (CID 65218125) is 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)C1CCCCN1S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is VLZZGJJLTKBDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-3-9(12(16)17)8-13-11(15)10-6-4-5-7-14(10)20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid?
2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65218125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).