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

C12H20N2O6S2 — CID 54565842

IUPACmethyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCOC(=O)C(CSSC[C@H](NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C12H20N2O6S2/c1-7(15)13-9(11(17)19-3)5-21-22-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)/t9-,10?/m0/s1
InChIKeyZTTORBNKJFMGIM-RGURZIINSA-N
MW352.43 g/mol
LogP-0.28
Rot. Bonds9

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

methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate (PubChem CID 54565842) has the molecular formula C12H20N2O6S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
PubChem CID54565842
Molecular FormulaC12H20N2O6S2
Molecular Weight352.43 g/mol
Exact Mass352.08
IUPAC Namemethyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCOC(=O)C(CSSC[C@H](NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C12H20N2O6S2/c1-7(15)13-9(11(17)19-3)5-21-22-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)/t9-,10?/m0/s1
InChIKeyZTTORBNKJFMGIM-RGURZIINSA-N
XLogP-0.28
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
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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Related Compounds

methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893
methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate
CID 176893883
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
methyl (2S)-2-acetamidobutanoate
CID 11084154

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate (CID 54565842) is methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate is COC(=O)C(CSSC[C@H](NC(C)=O)C(=O)OC)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate?
The InChIKey is ZTTORBNKJFMGIM-RGURZIINSA-N. The full InChI is InChI=1S/C12H20N2O6S2/c1-7(15)13-9(11(17)19-3)5-21-22-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)/t9-,10?/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate?
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate has a molecular weight of 352.43 g/mol, XLogP of -0.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate is sourced from PubChem (CID 54565842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).