methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate

C12H22N2O3S — CID 22691876

IUPACmethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1
InChIInChI=1S/C12H22N2O3S/c1-17-12(16)9-3-6-14(7-4-9)11(15)10(13)5-8-18-2/h9-10H,3-8,13H2,1-2H3/t10-/m0/s1
InChIKeyIRVYLUGPITYXAJ-JTQLQIEISA-N
MW274.39 g/mol
LogP0.48
Rot. Bonds5

About methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate

methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate (PubChem CID 22691876) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
PubChem CID22691876
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namemethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1
InChIInChI=1S/C12H22N2O3S/c1-17-12(16)9-3-6-14(7-4-9)11(15)10(13)5-8-18-2/h9-10H,3-8,13H2,1-2H3/t10-/m0/s1
InChIKeyIRVYLUGPITYXAJ-JTQLQIEISA-N
XLogP0.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate (CID 22691876) is methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1.
What is the InChIKey of methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The InChIKey is IRVYLUGPITYXAJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-17-12(16)9-3-6-14(7-4-9)11(15)10(13)5-8-18-2/h9-10H,3-8,13H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate has a molecular weight of 274.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 22691876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).