2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid

C15H26N2O5S — CID 175304030

IUPAC2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid
SMILESC=CS(=O)(=O)N1CCC(C(=O)N(C)C(C)(C(=O)O)C(C)C)CC1
InChIInChI=1S/C15H26N2O5S/c1-6-23(21,22)17-9-7-12(8-10-17)13(18)16(5)15(4,11(2)3)14(19)20/h6,11-12H,1,7-10H2,2-5H3,(H,19,20)
InChIKeyMRFCYJMLRMOFKW-UHFFFAOYSA-N
MW346.45 g/mol
LogP1.13
Rot. Bonds6

About 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid

2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid (PubChem CID 175304030) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid
PubChem CID175304030
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid
SMILESC=CS(=O)(=O)N1CCC(C(=O)N(C)C(C)(C(=O)O)C(C)C)CC1
InChIInChI=1S/C15H26N2O5S/c1-6-23(21,22)17-9-7-12(8-10-17)13(18)16(5)15(4,11(2)3)14(19)20/h6,11-12H,1,7-10H2,2-5H3,(H,19,20)
InChIKeyMRFCYJMLRMOFKW-UHFFFAOYSA-N
XLogP1.13
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid (CID 175304030) is 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid is C=CS(=O)(=O)N1CCC(C(=O)N(C)C(C)(C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid?
The InChIKey is MRFCYJMLRMOFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-6-23(21,22)17-9-7-12(8-10-17)13(18)16(5)15(4,11(2)3)14(19)20/h6,11-12H,1,7-10H2,2-5H3,(H,19,20).
What are the key properties of 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid?
2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid has a molecular weight of 346.45 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethenylsulfonylpiperidine-4-carbonyl)-methylamino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 175304030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).