(4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C13H21NO11 — CID 174240607

IUPAC(4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(OC(=O)CO)C(O)CO
InChIInChI=1S/C13H21NO11/c1-5(17)14-9-6(18)2-13(23,12(21)22)25-11(9)10(7(19)3-15)24-8(20)4-16/h6-7,9-11,15-16,18-19,23H,2-4H2,1H3,(H,14,17)(H,21,22)/t6-,7?,9+,10?,11+,13?/m0/s1
InChIKeyVNCWZTHRODHEDO-PJQZUHSRSA-N
MW367.31 g/mol
LogP-4.33
Rot. Bonds7

About (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 174240607) has the molecular formula C13H21NO11 and a molecular weight of 367.31 g/mol. Its IUPAC name is (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID174240607
Molecular FormulaC13H21NO11
Molecular Weight367.31 g/mol
Exact Mass367.11
IUPAC Name(4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(OC(=O)CO)C(O)CO
InChIInChI=1S/C13H21NO11/c1-5(17)14-9-6(18)2-13(23,12(21)22)25-11(9)10(7(19)3-15)24-8(20)4-16/h6-7,9-11,15-16,18-19,23H,2-4H2,1H3,(H,14,17)(H,21,22)/t6-,7?,9+,10?,11+,13?/m0/s1
InChIKeyVNCWZTHRODHEDO-PJQZUHSRSA-N
XLogP-4.33
TPSA203.08 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.31
LogP ≤ 5-4.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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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
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 102244866
(2R,4R,5R,6R)-5-acetamido-6-[(1R,2S)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10335605
(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 91857231
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2,2,2-trideuterioacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71312959

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 174240607) is (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(OC(=O)CO)C(O)CO.
What is the InChIKey of (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is VNCWZTHRODHEDO-PJQZUHSRSA-N. The full InChI is InChI=1S/C13H21NO11/c1-5(17)14-9-6(18)2-13(23,12(21)22)25-11(9)10(7(19)3-15)24-8(20)4-16/h6-7,9-11,15-16,18-19,23H,2-4H2,1H3,(H,14,17)(H,21,22)/t6-,7?,9+,10?,11+,13?/m0/s1.
What are the key properties of (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 367.31 g/mol, XLogP of -4.33, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174240607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).