1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid

C12H22N2O3S — CID 103252031

IUPAC1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid
SMILESCSCCCNCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O3S/c1-18-8-2-5-13-9-11(15)14-6-3-10(4-7-14)12(16)17/h10,13H,2-9H2,1H3,(H,16,17)
InChIKeyMSTGRTVHXHAHRQ-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.65
Rot. Bonds7

About 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid

1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid (PubChem CID 103252031) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid
PubChem CID103252031
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid
SMILESCSCCCNCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O3S/c1-18-8-2-5-13-9-11(15)14-6-3-10(4-7-14)12(16)17/h10,13H,2-9H2,1H3,(H,16,17)
InChIKeyMSTGRTVHXHAHRQ-UHFFFAOYSA-N
XLogP0.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methoxypropylamino)acetyl]piperidine-4-carboxylic acid
CID 103237166
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid
CID 106305639
2-(5-methylsulfanylpentylamino)-1-piperidin-1-ylethanone
CID 114127342
1-[2-(2-methoxyethylamino)acetyl]piperidine-4-carboxylic acid
CID 79280780
1-[2-[[3-(dimethylamino)-3-oxopropyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103244738
1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995
1-[2-(2-methylpropylamino)acetyl]piperidine-4-carboxylic acid
CID 103869483
1-[2-[[2-(methylamino)-2-oxoethyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103237505
1-[2-[(3-ethoxy-3-oxopropyl)amino]acetyl]piperidine-4-carboxylic acid
CID 103245400
1-[2-[(2-methoxy-2-oxoethyl)amino]acetyl]piperidine-4-carboxylic acid
CID 103231226
1-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103239210

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid (CID 103252031) is 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid is CSCCCNCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid?
The InChIKey is MSTGRTVHXHAHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-18-8-2-5-13-9-11(15)14-6-3-10(4-7-14)12(16)17/h10,13H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid?
1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 103252031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).