methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate

C13H21NO6S2 — CID 157135893

IUPACmethyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
SMILESCOC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OC)CC(C)=O
InChIInChI=1S/C13H21NO6S2/c1-8(15)5-10(12(17)19-3)6-21-22-7-11(13(18)20-4)14-9(2)16/h10-11H,5-7H2,1-4H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyAJPQZPRAXUTONS-QWRGUYRKSA-N
MW351.45 g/mol
LogP0.81
Rot. Bonds10

About methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate

methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate (PubChem CID 157135893) has the molecular formula C13H21NO6S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
PubChem CID157135893
Molecular FormulaC13H21NO6S2
Molecular Weight351.45 g/mol
Exact Mass351.08
IUPAC Namemethyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
SMILESCOC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OC)CC(C)=O
InChIInChI=1S/C13H21NO6S2/c1-8(15)5-10(12(17)19-3)6-21-22-7-11(13(18)20-4)14-9(2)16/h10-11H,5-7H2,1-4H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyAJPQZPRAXUTONS-QWRGUYRKSA-N
XLogP0.81
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate?
The IUPAC name of methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate (CID 157135893) is methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate.
What is the SMILES notation for methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate?
The canonical SMILES for methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate is COC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OC)CC(C)=O.
What is the InChIKey of methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate?
The InChIKey is AJPQZPRAXUTONS-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21NO6S2/c1-8(15)5-10(12(17)19-3)6-21-22-7-11(13(18)20-4)14-9(2)16/h10-11H,5-7H2,1-4H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate?
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate has a molecular weight of 351.45 g/mol, XLogP of 0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate is sourced from PubChem (CID 157135893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).