3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid

C13H24N2O5S — CID 62820513

IUPAC3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)C1CCN(S(C)(=O)=O)CC1)C(C)CC(=O)O
InChIInChI=1S/C13H24N2O5S/c1-4-15(10(2)9-12(16)17)13(18)11-5-7-14(8-6-11)21(3,19)20/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeySPKGFDHFTMGPKE-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.37
Rot. Bonds6

About 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid

3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid (PubChem CID 62820513) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid
PubChem CID62820513
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)C1CCN(S(C)(=O)=O)CC1)C(C)CC(=O)O
InChIInChI=1S/C13H24N2O5S/c1-4-15(10(2)9-12(16)17)13(18)11-5-7-14(8-6-11)21(3,19)20/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeySPKGFDHFTMGPKE-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]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

3-[(1-acetylpiperidine-4-carbonyl)-ethylamino]butanoic acid
CID 62821049
N-benzyl-1-methylsulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 110700192
4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673659
N-ethyl-1-methylsulfonyl-N-phenylpiperidine-4-carboxamide
CID 51320930
N-cyclopentyl-N-cyclopropyl-1-methylsulfonylpiperidine-4-carboxamide
CID 110872931
1-methylsulfonyl-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 7255930
2-[(1-ethylsulfonylpiperidine-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119192749
N-ethyl-1-methylsulfonyl-N-[[(3R)-oxolan-3-yl]methyl]piperidine-4-carboxamide
CID 94174849
ethyl 2-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]acetate
CID 61012248
3-[ethyl-(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 62826701
3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid
CID 114239173
3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
CID 62993470

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid (CID 62820513) is 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid is CCN(C(=O)C1CCN(S(C)(=O)=O)CC1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid?
The InChIKey is SPKGFDHFTMGPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-4-15(10(2)9-12(16)17)13(18)11-5-7-14(8-6-11)21(3,19)20/h10-11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid?
3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.37, 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-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 62820513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).