3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid

C13H24N2O5S — CID 62827234

IUPAC3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H24N2O5S/c1-4-14(8-10(2)13(17)18)12(16)11-6-5-7-15(9-11)21(3,19)20/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyPHHHOUHXBKKTCX-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.23
Rot. Bonds6

About 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid

3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 62827234) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID62827234
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H24N2O5S/c1-4-14(8-10(2)13(17)18)12(16)11-6-5-7-15(9-11)21(3,19)20/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyPHHHOUHXBKKTCX-UHFFFAOYSA-N
XLogP0.23
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic 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

3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62827021
2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 55105113
(3S)-1-(dimethylsulfamoyl)-N,N-diethylpiperidine-3-carboxamide
CID 92685694
(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 78975931
1-[butan-2-yl(ethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60857619
3-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 43357770
N-(3-methylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 3261210
4-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 61244034
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
1,1-diethyl-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 47765815
(3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 94537667

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid (CID 62827234) is 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is PHHHOUHXBKKTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-4-14(8-10(2)13(17)18)12(16)11-6-5-7-15(9-11)21(3,19)20/h10-11H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid?
3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).