(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C13H21NO11 — CID 10690306

IUPAC(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@](OCC=O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H21NO11/c1-5(17)14-7-9(20)11(21)13(12(22)23,24-3-2-15)25-10(7)8(19)6(18)4-16/h2,6-11,16,18-21H,3-4H2,1H3,(H,14,17)(H,22,23)/t6-,7-,8-,9-,10-,11-,13-/m1/s1
InChIKeyBHSYDYKAZWPSIQ-MENWFVNHSA-N
MW367.31 g/mol
LogP-4.68
Rot. Bonds8

About (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 10690306) has the molecular formula C13H21NO11 and a molecular weight of 367.31 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID10690306
Molecular FormulaC13H21NO11
Molecular Weight367.31 g/mol
Exact Mass367.11
IUPAC Name(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@](OCC=O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H21NO11/c1-5(17)14-7-9(20)11(21)13(12(22)23,24-3-2-15)25-10(7)8(19)6(18)4-16/h2,6-11,16,18-21H,3-4H2,1H3,(H,14,17)(H,22,23)/t6-,7-,8-,9-,10-,11-,13-/m1/s1
InChIKeyBHSYDYKAZWPSIQ-MENWFVNHSA-N
XLogP-4.68
TPSA203.08 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.31
LogP ≤ 5-4.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
CID 118487179
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 71122588
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 139783846
5-acetamido-4-hydroxy-3-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 172546768
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 10690306) is (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@](OCC=O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is BHSYDYKAZWPSIQ-MENWFVNHSA-N. The full InChI is InChI=1S/C13H21NO11/c1-5(17)14-7-9(20)11(21)13(12(22)23,24-3-2-15)25-10(7)8(19)6(18)4-16/h2,6-11,16,18-21H,3-4H2,1H3,(H,14,17)(H,22,23)/t6-,7-,8-,9-,10-,11-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 367.31 g/mol, XLogP of -4.68, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 10690306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).