2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid

C11H20N2O5S — CID 55105113

IUPAC2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
SMILESCC(CNC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-8(11(15)16)6-12-10(14)9-4-3-5-13(7-9)19(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyIOKIHMXLFJPKNU-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.51
Rot. Bonds5

About 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid

2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid (PubChem CID 55105113) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
PubChem CID55105113
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
SMILESCC(CNC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-8(11(15)16)6-12-10(14)9-4-3-5-13(7-9)19(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyIOKIHMXLFJPKNU-UHFFFAOYSA-N
XLogP-0.51
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxypropyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 83031962
N-(2-cyclopropyl-2-hydroxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55171583
N-(3-methylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 3261210
3-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 43357770
(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 78975931
4-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 61244034
4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43171434
(3R)-1-methylsulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 7030681
2-methyl-3-[(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 62676219
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 115362212
5-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 62032860
N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 50947150

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid (CID 55105113) is 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid is CC(CNC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid?
The InChIKey is IOKIHMXLFJPKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-8(11(15)16)6-12-10(14)9-4-3-5-13(7-9)19(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid?
2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 55105113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).