methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate

C13H24N2O3S — CID 104940371

IUPACmethyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CSC1CCNCC1)C(C)C
InChIInChI=1S/C13H24N2O3S/c1-9(2)12(13(17)18-3)15-11(16)8-19-10-4-6-14-7-5-10/h9-10,12,14H,4-8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyJNOVKTXQIDRXTF-LBPRGKRZSA-N
MW288.41 g/mol
LogP0.79
Rot. Bonds6

About methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate

methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate (PubChem CID 104940371) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
PubChem CID104940371
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Namemethyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CSC1CCNCC1)C(C)C
InChIInChI=1S/C13H24N2O3S/c1-9(2)12(13(17)18-3)15-11(16)8-19-10-4-6-14-7-5-10/h9-10,12,14H,4-8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyJNOVKTXQIDRXTF-LBPRGKRZSA-N
XLogP0.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate (CID 104940371) is methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate is COC(=O)[C@@H](NC(=O)CSC1CCNCC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate?
The InChIKey is JNOVKTXQIDRXTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-9(2)12(13(17)18-3)15-11(16)8-19-10-4-6-14-7-5-10/h9-10,12,14H,4-8H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate has a molecular weight of 288.41 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate is sourced from PubChem (CID 104940371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).