[2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate

C15H25NO13 — CID 164687736

IUPAC[2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate
SMILESCC(=O)OC(C(=O)NC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H25NO13/c1-3(17)27-12(11-8(21)7(20)10(23)15(26)29-11)13(24)16-2-4-5(18)6(19)9(22)14(25)28-4/h4-12,14-15,18-23,25-26H,2H2,1H3,(H,16,24)/t4-,5+,6+,7+,8-,9-,10-,11-,12?,14+,15+/m1/s1
InChIKeySCNPXDZRETYLKN-CGGWZCEWSA-N
MW427.36 g/mol
LogP-6.37
Rot. Bonds5

About [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate

[2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate (PubChem CID 164687736) has the molecular formula C15H25NO13 and a molecular weight of 427.36 g/mol. Its IUPAC name is [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate
PubChem CID164687736
Molecular FormulaC15H25NO13
Molecular Weight427.36 g/mol
Exact Mass427.13
IUPAC Name[2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate
SMILESCC(=O)OC(C(=O)NC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H25NO13/c1-3(17)27-12(11-8(21)7(20)10(23)15(26)29-11)13(24)16-2-4-5(18)6(19)9(22)14(25)28-4/h4-12,14-15,18-23,25-26H,2H2,1H3,(H,16,24)/t4-,5+,6+,7+,8-,9-,10-,11-,12?,14+,15+/m1/s1
InChIKeySCNPXDZRETYLKN-CGGWZCEWSA-N
XLogP-6.37
TPSA235.70 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500427.36
LogP ≤ 5-6.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate?
The IUPAC name of [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate (CID 164687736) is [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate.
What is the SMILES notation for [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate?
The canonical SMILES for [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate is CC(=O)OC(C(=O)NC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate?
The InChIKey is SCNPXDZRETYLKN-CGGWZCEWSA-N. The full InChI is InChI=1S/C15H25NO13/c1-3(17)27-12(11-8(21)7(20)10(23)15(26)29-11)13(24)16-2-4-5(18)6(19)9(22)14(25)28-4/h4-12,14-15,18-23,25-26H,2H2,1H3,(H,16,24)/t4-,5+,6+,7+,8-,9-,10-,11-,12?,14+,15+/m1/s1.
What are the key properties of [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate?
[2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate has a molecular weight of 427.36 g/mol, XLogP of -6.37, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate is sourced from PubChem (CID 164687736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).