2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C13H24N2O3S — CID 4869401

IUPAC2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CC(C)CC(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyOVFIUQGJCHMKMT-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.88
Rot. Bonds5

About 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 4869401) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID4869401
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CC(C)CC(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyOVFIUQGJCHMKMT-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic 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

(S)-2-(3-Cyclopentyl-ureido)-4-methylsulfanyl-butyric acid
CID 2014915
(S)-2-[(4-Methyl-piperidine-1-carbonyl)-amino]-4-methylsulfanyl-butyric acid methyl ester
CID 2033177
(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
N-[(4-methylpiperidin-1-yl)carbonyl]-D-leucine
CID 7692578
N-[(3,5-dimethylpiperidin-1-yl)carbonyl]-L-leucine
CID 17579063
2-[(Cyclohexylamino)carbonylamino]-4-methylthiobutanoic acid
CID 2783921
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530203
4-Methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530406
4-Methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65531751
(2S)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65532537
(2R)-4-methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 104910401
(2R)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 104910402

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 4869401) is 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CC(C)CC(C)C1)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OVFIUQGJCHMKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4869401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).