methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate

C12H24N2O4S2 — CID 79611199

IUPACmethyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H24N2O4S2/c1-18-12(15)11(13)5-7-19-9-10-4-3-6-14(8-10)20(2,16)17/h10-11H,3-9,13H2,1-2H3
InChIKeyJCEAGNCUAMLHDX-UHFFFAOYSA-N
MW324.47 g/mol
LogP0.28
Rot. Bonds7

About methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate

methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate (PubChem CID 79611199) has the molecular formula C12H24N2O4S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate
PubChem CID79611199
Molecular FormulaC12H24N2O4S2
Molecular Weight324.47 g/mol
Exact Mass324.12
IUPAC Namemethyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H24N2O4S2/c1-18-12(15)11(13)5-7-19-9-10-4-3-6-14(8-10)20(2,16)17/h10-11H,3-9,13H2,1-2H3
InChIKeyJCEAGNCUAMLHDX-UHFFFAOYSA-N
XLogP0.28
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
3-amino-5-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 116553484
(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid
CID 106442246
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
methyl 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetate
CID 79623241
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
3-ethyl-3-methoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
CID 116760948
methyl 2-amino-4-(1-methylpiperidin-3-yl)butanoate
CID 116851548
methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate
CID 106929682
1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]cyclobutan-1-amine
CID 79610235

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate?
The IUPAC name of methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate (CID 79611199) is methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate is COC(=O)C(N)CCSCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate?
The InChIKey is JCEAGNCUAMLHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S2/c1-18-12(15)11(13)5-7-19-9-10-4-3-6-14(8-10)20(2,16)17/h10-11H,3-9,13H2,1-2H3.
What are the key properties of methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate?
methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate has a molecular weight of 324.47 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 79611199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).