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

C13H24N2O3S — CID 22691954

IUPACethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1
InChIInChI=1S/C13H24N2O3S/c1-3-18-13(17)10-4-7-15(8-5-10)12(16)11(14)6-9-19-2/h10-11H,3-9,14H2,1-2H3/t11-/m0/s1
InChIKeyMINJNRZZMQDOOO-NSHDSACASA-N
MW288.41 g/mol
LogP0.87
Rot. Bonds6

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

ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate (PubChem CID 22691954) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
PubChem CID22691954
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1
InChIInChI=1S/C13H24N2O3S/c1-3-18-13(17)10-4-7-15(8-5-10)12(16)11(14)6-9-19-2/h10-11H,3-9,14H2,1-2H3/t11-/m0/s1
InChIKeyMINJNRZZMQDOOO-NSHDSACASA-N
XLogP0.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-(2-aminopropanoyl)piperidine-4-carboxylate
CID 43089365
Ethyl 1-[2-(methylamino)propanoyl]piperidine-4-carboxylate
CID 60687179
ethyl 1-[(2S)-2-aminopentanoyl]piperidine-4-carboxylate
CID 770510
ethyl 1-[(2R)-2-aminopentanoyl]piperidine-4-carboxylate
CID 770512
Ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxylate
CID 1459285
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
CID 1742303
(2S)-2-[[1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoate
CID 1753298
(2R)-2-[[1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoate
CID 1778342
(2S)-2-[[1-[(2S)-2-azaniumyl-3-methylbutanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 1793257
(2S)-2-[[1-[(2S)-2-azaniumylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 1794422
(2S)-2-[[1-[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]propanoate
CID 1802973
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
CID 1994724

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate (CID 22691954) is ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The InChIKey is MINJNRZZMQDOOO-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-18-13(17)10-4-7-15(8-5-10)12(16)11(14)6-9-19-2/h10-11H,3-9,14H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate has a molecular weight of 288.41 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 22691954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).