[butanoyl(formyl)amino] 2-acetylsulfanylacetate

C9H13NO5S — CID 142170109

IUPAC[butanoyl(formyl)amino] 2-acetylsulfanylacetate
SMILESCCCC(=O)N(C=O)OC(=O)CSC(C)=O
InChIInChI=1S/C9H13NO5S/c1-3-4-8(13)10(6-11)15-9(14)5-16-7(2)12/h6H,3-5H2,1-2H3
InChIKeyPNUKJVAOEQAYMX-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.51
Rot. Bonds5

About [butanoyl(formyl)amino] 2-acetylsulfanylacetate

[butanoyl(formyl)amino] 2-acetylsulfanylacetate (PubChem CID 142170109) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 2-acetylsulfanylacetate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 2-acetylsulfanylacetate
PubChem CID142170109
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name[butanoyl(formyl)amino] 2-acetylsulfanylacetate
SMILESCCCC(=O)N(C=O)OC(=O)CSC(C)=O
InChIInChI=1S/C9H13NO5S/c1-3-4-8(13)10(6-11)15-9(14)5-16-7(2)12/h6H,3-5H2,1-2H3
InChIKeyPNUKJVAOEQAYMX-UHFFFAOYSA-N
XLogP0.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[butanoyl(formyl)amino] 2-aminoacetate
CID 142359847
[butanoyl(formyl)amino] hydrogen carbonate
CID 123497102
[butanoyl(formyl)amino] heptanoate
CID 142601688
[butanoyl(formyl)amino] 5-methylhexanoate
CID 170597603
[butanoyl(formyl)amino] 7-aminoheptanoate
CID 155691855
[butanoyl(formyl)amino] 4-(methylamino)butanoate
CID 155461543
N-formyl-N-methoxybutanamide
CID 89360816
[butanoyl(formyl)amino] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 129310243
ethenyl 2-acetylsulfanylacetate
CID 139751778
1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate
CID 146640529
(2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate
CID 87318333
ethyl butanoate;formic acid
CID 160963123

Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 2-acetylsulfanylacetate?
The IUPAC name of [butanoyl(formyl)amino] 2-acetylsulfanylacetate (CID 142170109) is [butanoyl(formyl)amino] 2-acetylsulfanylacetate.
What is the SMILES notation for [butanoyl(formyl)amino] 2-acetylsulfanylacetate?
The canonical SMILES for [butanoyl(formyl)amino] 2-acetylsulfanylacetate is CCCC(=O)N(C=O)OC(=O)CSC(C)=O.
What is the InChIKey of [butanoyl(formyl)amino] 2-acetylsulfanylacetate?
The InChIKey is PNUKJVAOEQAYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-3-4-8(13)10(6-11)15-9(14)5-16-7(2)12/h6H,3-5H2,1-2H3.
What are the key properties of [butanoyl(formyl)amino] 2-acetylsulfanylacetate?
[butanoyl(formyl)amino] 2-acetylsulfanylacetate has a molecular weight of 247.27 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 2-acetylsulfanylacetate is sourced from PubChem (CID 142170109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).