methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate

C12H20N2O5S2 — CID 167040629

IUPACmethyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
SMILESCOC(=O)C(CSSCC(NC(C)=O)C(C)=O)NC(C)=O
InChIInChI=1S/C12H20N2O5S2/c1-7(15)10(13-8(2)16)5-20-21-6-11(12(18)19-4)14-9(3)17/h10-11H,5-6H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyRTJKUZYXKOWHBF-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.14
Rot. Bonds9

About methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate

methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate (PubChem CID 167040629) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
PubChem CID167040629
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Namemethyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
SMILESCOC(=O)C(CSSCC(NC(C)=O)C(C)=O)NC(C)=O
InChIInChI=1S/C12H20N2O5S2/c1-7(15)10(13-8(2)16)5-20-21-6-11(12(18)19-4)14-9(3)17/h10-11H,5-6H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyRTJKUZYXKOWHBF-UHFFFAOYSA-N
XLogP0.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
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 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate (CID 167040629) is methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate is COC(=O)C(CSSCC(NC(C)=O)C(C)=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate?
The InChIKey is RTJKUZYXKOWHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-7(15)10(13-8(2)16)5-20-21-6-11(12(18)19-4)14-9(3)17/h10-11H,5-6H2,1-4H3,(H,13,16)(H,14,17).
What are the key properties of methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate?
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate has a molecular weight of 336.44 g/mol, XLogP of 0.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate is sourced from PubChem (CID 167040629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).