2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide

C12H22N2O6 — CID 40777952

IUPAC2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22N2O6/c1-7(15)14-6-9-12(18)11(17)8(20-9)5-10(16)13-3-4-19-2/h8-9,11-12,17-18H,3-6H2,1-2H3,(H,13,16)(H,14,15)/t8-,9+,11-,12+/m0/s1
InChIKeyPBUBKXZEPAVKMZ-BSJXLVFVSA-N
MW290.32 g/mol
LogP-2.24
Rot. Bonds7

About 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 40777952) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID40777952
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22N2O6/c1-7(15)14-6-9-12(18)11(17)8(20-9)5-10(16)13-3-4-19-2/h8-9,11-12,17-18H,3-6H2,1-2H3,(H,13,16)(H,14,15)/t8-,9+,11-,12+/m0/s1
InChIKeyPBUBKXZEPAVKMZ-BSJXLVFVSA-N
XLogP-2.24
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (CID 40777952) is 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is PBUBKXZEPAVKMZ-BSJXLVFVSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-7(15)14-6-9-12(18)11(17)8(20-9)5-10(16)13-3-4-19-2/h8-9,11-12,17-18H,3-6H2,1-2H3,(H,13,16)(H,14,15)/t8-,9+,11-,12+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 290.32 g/mol, XLogP of -2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 40777952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).