[(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate

C20H30N2O12 — CID 102239227

IUPAC[(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate
SMILESCC(=O)NN(C(C)=O)[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C20H30N2O12/c1-10(23)21-22(11(2)24)17(8-30-12(3)25)19(33-15(6)28)20(34-16(7)29)18(32-14(5)27)9-31-13(4)26/h17-20H,8-9H2,1-7H3,(H,21,23)/t17-,18+,19+,20-/m0/s1
InChIKeyJVKIUULNTKAXLY-NMLBUPMWSA-N
MW490.46 g/mol
LogP-0.82
Rot. Bonds11

About [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate

[(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate (PubChem CID 102239227) has the molecular formula C20H30N2O12 and a molecular weight of 490.46 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate
PubChem CID102239227
Molecular FormulaC20H30N2O12
Molecular Weight490.46 g/mol
Exact Mass490.18
IUPAC Name[(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate
SMILESCC(=O)NN(C(C)=O)[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C20H30N2O12/c1-10(23)21-22(11(2)24)17(8-30-12(3)25)19(33-15(6)28)20(34-16(7)29)18(32-14(5)27)9-31-13(4)26/h17-20H,8-9H2,1-7H3,(H,21,23)/t17-,18+,19+,20-/m0/s1
InChIKeyJVKIUULNTKAXLY-NMLBUPMWSA-N
XLogP-0.82
TPSA180.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate (CID 102239227) is [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate is CC(=O)NN(C(C)=O)[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate?
The InChIKey is JVKIUULNTKAXLY-NMLBUPMWSA-N. The full InChI is InChI=1S/C20H30N2O12/c1-10(23)21-22(11(2)24)17(8-30-12(3)25)19(33-15(6)28)20(34-16(7)29)18(32-14(5)27)9-31-13(4)26/h17-20H,8-9H2,1-7H3,(H,21,23)/t17-,18+,19+,20-/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate?
[(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate has a molecular weight of 490.46 g/mol, XLogP of -0.82, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate is sourced from PubChem (CID 102239227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).