[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate

C16H24N2O9S — CID 118371255

IUPAC[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate
SMILESCC(=O)OCC1SC(OC(C)=O)C(NC(=O)CN)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24N2O9S/c1-7(19)24-6-11-14(25-8(2)20)15(26-9(3)21)13(18-12(23)5-17)16(28-11)27-10(4)22/h11,13-16H,5-6,17H2,1-4H3,(H,18,23)
InChIKeyHHQYJUFRGIGVJT-UHFFFAOYSA-N
MW420.44 g/mol
LogP-1.14
Rot. Bonds7

About [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate

[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate (PubChem CID 118371255) has the molecular formula C16H24N2O9S and a molecular weight of 420.44 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate
PubChem CID118371255
Molecular FormulaC16H24N2O9S
Molecular Weight420.44 g/mol
Exact Mass420.12
IUPAC Name[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate
SMILESCC(=O)OCC1SC(OC(C)=O)C(NC(=O)CN)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24N2O9S/c1-7(19)24-6-11-14(25-8(2)20)15(26-9(3)21)13(18-12(23)5-17)16(28-11)27-10(4)22/h11,13-16H,5-6,17H2,1-4H3,(H,18,23)
InChIKeyHHQYJUFRGIGVJT-UHFFFAOYSA-N
XLogP-1.14
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.44
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate
CID 124541593
[(2S,3S,4R,5R,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 124865468
[(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate
CID 54596859
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-aminophenoxy)thian-2-yl]methyl acetate
CID 69200276
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate
CID 46204507
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate
CID 10794514
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate
CID 173111883
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate
CID 139044325
[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate
CID 69201805
[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate
CID 70974433
(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
CID 123521750
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307

Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate (CID 118371255) is [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate is CC(=O)OCC1SC(OC(C)=O)C(NC(=O)CN)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate?
The InChIKey is HHQYJUFRGIGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O9S/c1-7(19)24-6-11-14(25-8(2)20)15(26-9(3)21)13(18-12(23)5-17)16(28-11)27-10(4)22/h11,13-16H,5-6,17H2,1-4H3,(H,18,23).
What are the key properties of [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate has a molecular weight of 420.44 g/mol, XLogP of -1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate is sourced from PubChem (CID 118371255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).