ethyl 3-acetylsulfanyl-2-aminopropanoate

C7H13NO3S — CID 78146596

IUPACethyl 3-acetylsulfanyl-2-aminopropanoate
SMILESCCOC(=O)C(N)CSC(C)=O
InChIInChI=1S/C7H13NO3S/c1-3-11-7(10)6(8)4-12-5(2)9/h6H,3-4,8H2,1-2H3
InChIKeyZWHMJCUATABWOE-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.16
Rot. Bonds4

About ethyl 3-acetylsulfanyl-2-aminopropanoate

ethyl 3-acetylsulfanyl-2-aminopropanoate (PubChem CID 78146596) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is ethyl 3-acetylsulfanyl-2-aminopropanoate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanyl-2-aminopropanoate
PubChem CID78146596
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Nameethyl 3-acetylsulfanyl-2-aminopropanoate
SMILESCCOC(=O)C(N)CSC(C)=O
InChIInChI=1S/C7H13NO3S/c1-3-11-7(10)6(8)4-12-5(2)9/h6H,3-4,8H2,1-2H3
InChIKeyZWHMJCUATABWOE-UHFFFAOYSA-N
XLogP0.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate
CID 161307821
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
CID 160770913
ethyl (2S)-2-amino-3-(methylamino)propanoate
CID 59103878
ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate
CID 154680317
ethyl (2R)-2-amino-4-methylpent-4-enoate
CID 14163093
ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate
CID 160705791
ethyl (2S)-2-amino-3-methoxypropanoate
CID 55285113

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylsulfanyl-2-aminopropanoate?
The IUPAC name of ethyl 3-acetylsulfanyl-2-aminopropanoate (CID 78146596) is ethyl 3-acetylsulfanyl-2-aminopropanoate.
What is the SMILES notation for ethyl 3-acetylsulfanyl-2-aminopropanoate?
The canonical SMILES for ethyl 3-acetylsulfanyl-2-aminopropanoate is CCOC(=O)C(N)CSC(C)=O.
What is the InChIKey of ethyl 3-acetylsulfanyl-2-aminopropanoate?
The InChIKey is ZWHMJCUATABWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-11-7(10)6(8)4-12-5(2)9/h6H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-acetylsulfanyl-2-aminopropanoate?
ethyl 3-acetylsulfanyl-2-aminopropanoate has a molecular weight of 191.25 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanyl-2-aminopropanoate is sourced from PubChem (CID 78146596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).