ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate

C14H26N2O3S — CID 154659212

IUPACethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate
SMILESCCOC(=O)[C@H](CSCCN1CCCCC1)NC(C)=O
InChIInChI=1S/C14H26N2O3S/c1-3-19-14(18)13(15-12(2)17)11-20-10-9-16-7-5-4-6-8-16/h13H,3-11H2,1-2H3,(H,15,17)/t13-/m0/s1
InChIKeyMECUDXFZWXSYMU-ZDUSSCGKSA-N
MW302.44 g/mol
LogP1.27
Rot. Bonds8

About ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate

ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate (PubChem CID 154659212) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate
PubChem CID154659212
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Nameethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate
SMILESCCOC(=O)[C@H](CSCCN1CCCCC1)NC(C)=O
InChIInChI=1S/C14H26N2O3S/c1-3-19-14(18)13(15-12(2)17)11-20-10-9-16-7-5-4-6-8-16/h13H,3-11H2,1-2H3,(H,15,17)/t13-/m0/s1
InChIKeyMECUDXFZWXSYMU-ZDUSSCGKSA-N
XLogP1.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate (CID 154659212) is ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate is CCOC(=O)[C@H](CSCCN1CCCCC1)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate?
The InChIKey is MECUDXFZWXSYMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-3-19-14(18)13(15-12(2)17)11-20-10-9-16-7-5-4-6-8-16/h13H,3-11H2,1-2H3,(H,15,17)/t13-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate?
ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate has a molecular weight of 302.44 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate is sourced from PubChem (CID 154659212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).