ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate

C12H21NO5S2 — CID 170627605

IUPACethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCCOC(=O)CCSSC[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C12H21NO5S2/c1-4-17-11(15)6-7-19-20-8-10(13-9(3)14)12(16)18-5-2/h10H,4-8H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyOOMBOEWYCBVCDF-JTQLQIEISA-N
MW323.44 g/mol
LogP1.39
Rot. Bonds10

About ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate

ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate (PubChem CID 170627605) has the molecular formula C12H21NO5S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
PubChem CID170627605
Molecular FormulaC12H21NO5S2
Molecular Weight323.44 g/mol
Exact Mass323.09
IUPAC Nameethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCCOC(=O)CCSSC[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C12H21NO5S2/c1-4-17-11(15)6-7-19-20-8-10(13-9(3)14)12(16)18-5-2/h10H,4-8H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyOOMBOEWYCBVCDF-JTQLQIEISA-N
XLogP1.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
acetamide;(2R)-2-acetamido-N-ethyl-3-[[3-(ethylamino)-3-oxopropyl]disulfanyl]propanamide
CID 170627588
ethyl 2-acetamido-4-methoxybutanoate
CID 137321070
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate (CID 170627605) is ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate is CCOC(=O)CCSSC[C@H](NC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate?
The InChIKey is OOMBOEWYCBVCDF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO5S2/c1-4-17-11(15)6-7-19-20-8-10(13-9(3)14)12(16)18-5-2/h10H,4-8H2,1-3H3,(H,13,14)/t10-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate?
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate has a molecular weight of 323.44 g/mol, XLogP of 1.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate is sourced from PubChem (CID 170627605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).