[(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate

C18H28N2O8 — CID 118403222

IUPAC[(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate
SMILESCC(C)C(=O)NCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CNC(=O)C(C)C
InChIInChI=1S/C18H28N2O8/c1-9(2)17(23)19-5-13(21)27-11-7-25-16-12(8-26-15(11)16)28-14(22)6-20-18(24)10(3)4/h9-12,15-16H,5-8H2,1-4H3,(H,19,23)(H,20,24)/t11-,12-,15+,16+/m0/s1
InChIKeyODBWOROKZFWQNW-YXAMBPQSSA-N
MW400.43 g/mol
LogP-0.85
Rot. Bonds8

About [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate

[(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate (PubChem CID 118403222) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate
PubChem CID118403222
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name[(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate
SMILESCC(C)C(=O)NCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CNC(=O)C(C)C
InChIInChI=1S/C18H28N2O8/c1-9(2)17(23)19-5-13(21)27-11-7-25-16-12(8-26-15(11)16)28-14(22)6-20-18(24)10(3)4/h9-12,15-16H,5-8H2,1-4H3,(H,19,23)(H,20,24)/t11-,12-,15+,16+/m0/s1
InChIKeyODBWOROKZFWQNW-YXAMBPQSSA-N
XLogP-0.85
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate?
The IUPAC name of [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate (CID 118403222) is [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate.
What is the SMILES notation for [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate?
The canonical SMILES for [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate is CC(C)C(=O)NCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CNC(=O)C(C)C.
What is the InChIKey of [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate?
The InChIKey is ODBWOROKZFWQNW-YXAMBPQSSA-N. The full InChI is InChI=1S/C18H28N2O8/c1-9(2)17(23)19-5-13(21)27-11-7-25-16-12(8-26-15(11)16)28-14(22)6-20-18(24)10(3)4/h9-12,15-16H,5-8H2,1-4H3,(H,19,23)(H,20,24)/t11-,12-,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate?
[(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate has a molecular weight of 400.43 g/mol, XLogP of -0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate is sourced from PubChem (CID 118403222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).