ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate

C11H19NO4S — CID 11499902

IUPACethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)CC)NC(=O)CC
InChIInChI=1S/C11H19NO4S/c1-4-9(13)12-8(11(15)16-6-3)7-17-10(14)5-2/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyYUZIGFRAERUZCF-QMMMGPOBSA-N
MW261.34 g/mol
LogP1.11
Rot. Bonds7

About ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate

ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate (PubChem CID 11499902) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate
PubChem CID11499902
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Nameethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)CC)NC(=O)CC
InChIInChI=1S/C11H19NO4S/c1-4-9(13)12-8(11(15)16-6-3)7-17-10(14)5-2/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyYUZIGFRAERUZCF-QMMMGPOBSA-N
XLogP1.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate (CID 11499902) is ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate is CCOC(=O)[C@H](CSC(=O)CC)NC(=O)CC.
What is the InChIKey of ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate?
The InChIKey is YUZIGFRAERUZCF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-4-9(13)12-8(11(15)16-6-3)7-17-10(14)5-2/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1.
What are the key properties of ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate?
ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate has a molecular weight of 261.34 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(propanoylamino)-3-propanoylsulfanylpropanoate is sourced from PubChem (CID 11499902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).