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

C13H24N2O3S — CID 104907897

IUPACethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)[C@H](N)CCSC
InChIInChI=1S/C13H24N2O3S/c1-3-18-13(17)11-6-4-5-8-15(11)12(16)10(14)7-9-19-2/h10-11H,3-9,14H2,1-2H3/t10-,11?/m1/s1
InChIKeySGDHWEIIQBQBAV-NFJWQWPMSA-N
MW288.41 g/mol
LogP1.01
Rot. Bonds6

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

ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate (PubChem CID 104907897) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate
PubChem CID104907897
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)[C@H](N)CCSC
InChIInChI=1S/C13H24N2O3S/c1-3-18-13(17)11-6-4-5-8-15(11)12(16)10(14)7-9-19-2/h10-11H,3-9,14H2,1-2H3/t10-,11?/m1/s1
InChIKeySGDHWEIIQBQBAV-NFJWQWPMSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
CID 54233677
ethyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 78917554
ethyl 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carboxylate
CID 103929382
ethyl 1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 78958335
ethyl 1-(2-methoxypropanoyl)piperidine-2-carboxylate
CID 112688316
methyl 1-(2-aminobutanoyl)piperidine-2-carboxylate
CID 60938498
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104907803
(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104908334
(2S)-1-(2-amino-5-ethoxy-5-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 70548468
(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one
CID 104908618
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 145457052

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate (CID 104907897) is ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)[C@H](N)CCSC.
What is the InChIKey of ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate?
The InChIKey is SGDHWEIIQBQBAV-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-18-13(17)11-6-4-5-8-15(11)12(16)10(14)7-9-19-2/h10-11H,3-9,14H2,1-2H3/t10-,11?/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate?
ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate has a molecular weight of 288.41 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 104907897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).