methyl 3-(2-acetamidoethylsulfanyl)propanoate

C8H15NO3S — CID 20768542

IUPACmethyl 3-(2-acetamidoethylsulfanyl)propanoate
SMILESCOC(=O)CCSCCNC(C)=O
InChIInChI=1S/C8H15NO3S/c1-7(10)9-4-6-13-5-3-8(11)12-2/h3-6H2,1-2H3,(H,9,10)
InChIKeySBNGQDRIZTUEBS-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.42
Rot. Bonds6

About methyl 3-(2-acetamidoethylsulfanyl)propanoate

methyl 3-(2-acetamidoethylsulfanyl)propanoate (PubChem CID 20768542) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is methyl 3-(2-acetamidoethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-acetamidoethylsulfanyl)propanoate
PubChem CID20768542
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Namemethyl 3-(2-acetamidoethylsulfanyl)propanoate
SMILESCOC(=O)CCSCCNC(C)=O
InChIInChI=1S/C8H15NO3S/c1-7(10)9-4-6-13-5-3-8(11)12-2/h3-6H2,1-2H3,(H,9,10)
InChIKeySBNGQDRIZTUEBS-UHFFFAOYSA-N
XLogP0.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 3-(5-oxopyrrolidin-2-yl)sulfanylpropanoate
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Methyl 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate
CID 2802548
S-(2-Acetamidoethyl) butanethioate
CID 20758541
2-Acetamido-3-(acetylthio)propanoic acid, methyl ester
CID 536689
3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid
CID 54057648
methyl N,S-diacetylcysteinate-2-d
CID 134688971
Methyl 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate
CID 9503888
Ethyl 2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]sulfanylacetate
CID 60353574
Methyl 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate
CID 64262342
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CID 64263863

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetamidoethylsulfanyl)propanoate?
The IUPAC name of methyl 3-(2-acetamidoethylsulfanyl)propanoate (CID 20768542) is methyl 3-(2-acetamidoethylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(2-acetamidoethylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(2-acetamidoethylsulfanyl)propanoate is COC(=O)CCSCCNC(C)=O.
What is the InChIKey of methyl 3-(2-acetamidoethylsulfanyl)propanoate?
The InChIKey is SBNGQDRIZTUEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-7(10)9-4-6-13-5-3-8(11)12-2/h3-6H2,1-2H3,(H,9,10).
What are the key properties of methyl 3-(2-acetamidoethylsulfanyl)propanoate?
methyl 3-(2-acetamidoethylsulfanyl)propanoate has a molecular weight of 205.28 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetamidoethylsulfanyl)propanoate is sourced from PubChem (CID 20768542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).