(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C14H25NO9 — CID 10247359

IUPAC(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)C[C@@](C(=O)O)(C(C)(C)O)O[C@H]1C(O)[C@H](O)CO
InChIInChI=1S/C14H25NO9/c1-6(17)15-9-7(18)4-14(12(21)22,13(2,3)23)24-11(9)10(20)8(19)5-16/h7-11,16,18-20,23H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t7-,8+,9+,10?,11+,14+/m0/s1
InChIKeyOUQUHCYBOVJYEO-OZOTYNFBSA-N
MW351.35 g/mol
LogP-3.05
Rot. Bonds6

About (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 10247359) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID10247359
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)C[C@@](C(=O)O)(C(C)(C)O)O[C@H]1C(O)[C@H](O)CO
InChIInChI=1S/C14H25NO9/c1-6(17)15-9-7(18)4-14(12(21)22,13(2,3)23)24-11(9)10(20)8(19)5-16/h7-11,16,18-20,23H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t7-,8+,9+,10?,11+,14+/m0/s1
InChIKeyOUQUHCYBOVJYEO-OZOTYNFBSA-N
XLogP-3.05
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 5-3.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(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
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 58201998
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567331
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175402099
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 10247359) is (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)C[C@@](C(=O)O)(C(C)(C)O)O[C@H]1C(O)[C@H](O)CO.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is OUQUHCYBOVJYEO-OZOTYNFBSA-N. The full InChI is InChI=1S/C14H25NO9/c1-6(17)15-9-7(18)4-14(12(21)22,13(2,3)23)24-11(9)10(20)8(19)5-16/h7-11,16,18-20,23H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t7-,8+,9+,10?,11+,14+/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of -3.05, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 10247359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).