methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate

C9H15NO4S — CID 129026227

IUPACmethyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate
SMILESCCC(=O)NCCSC(=O)CC(=O)OC
InChIInChI=1S/C9H15NO4S/c1-3-7(11)10-4-5-15-9(13)6-8(12)14-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyBHJHWTGXRTTXLX-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.34
Rot. Bonds6

About methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate

methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate (PubChem CID 129026227) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate
PubChem CID129026227
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Namemethyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate
SMILESCCC(=O)NCCSC(=O)CC(=O)OC
InChIInChI=1S/C9H15NO4S/c1-3-7(11)10-4-5-15-9(13)6-8(12)14-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyBHJHWTGXRTTXLX-UHFFFAOYSA-N
XLogP0.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)
CID 158208620
methyl 4-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 175294176
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026244
N-(3-hydroperoxypropyl)propanamide
CID 59935072
methyl N-[2-(propanoylamino)ethyl]carbamate
CID 108574125
ethane;N-(2-methoxyethyl)propanamide;molecular hydrogen
CID 145484894
N-[11-[(2-methoxyacetyl)amino]undecyl]propanamide
CID 155455429
N-[2-(2-oxobutylsulfanyl)ethyl]propanamide
CID 166556003
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate
CID 101344649
ethane;N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 156794805
3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate (CID 129026227) is methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate is CCC(=O)NCCSC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate?
The InChIKey is BHJHWTGXRTTXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-7(11)10-4-5-15-9(13)6-8(12)14-2/h3-6H2,1-2H3,(H,10,11).
What are the key properties of methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate?
methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate has a molecular weight of 233.29 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate is sourced from PubChem (CID 129026227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).