3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid

C12H22N2O3S — CID 114237897

IUPAC3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)N1CCC(SC)CC1
InChIInChI=1S/C12H22N2O3S/c1-3-9(8-11(15)16)13-12(17)14-6-4-10(18-2)5-7-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOEJSKGAOAJCNBI-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds5

About 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid

3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid (PubChem CID 114237897) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid
PubChem CID114237897
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)N1CCC(SC)CC1
InChIInChI=1S/C12H22N2O3S/c1-3-9(8-11(15)16)13-12(17)14-6-4-10(18-2)5-7-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOEJSKGAOAJCNBI-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic 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

2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid
CID 114237984
N-(1-aminobutan-2-yl)-4-hydroxypiperidine-1-carboxamide
CID 82509090
4-methylsulfonyl-N-pentan-3-ylpiperidine-1-carboxamide
CID 90585273
3-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61191657
3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid
CID 113477996
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 106836851
3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]hexanoic acid
CID 106670612
3-[(4-ethoxypiperidine-1-carbonyl)amino]butanoic acid
CID 61216878
1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 114237053
3-cyclopropyl-3-[(4-propylpiperidine-1-carbonyl)amino]propanoic acid
CID 82002788
1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 114237959
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid (CID 114237897) is 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid is CCC(CC(=O)O)NC(=O)N1CCC(SC)CC1.
What is the InChIKey of 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid?
The InChIKey is OEJSKGAOAJCNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-9(8-11(15)16)13-12(17)14-6-4-10(18-2)5-7-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid?
3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 114237897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).