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

C11H19NO9 — CID 71122588

IUPAC3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)NC1C(C(=O)O)OC(C(O)C(O)CO)C(O)C1O
InChIInChI=1S/C11H19NO9/c1-3(14)12-5-7(17)8(18)10(6(16)4(15)2-13)21-9(5)11(19)20/h4-10,13,15-18H,2H2,1H3,(H,12,14)(H,19,20)
InChIKeyFYGJNDYLPNLHBS-UHFFFAOYSA-N
MW309.27 g/mol
LogP-4.22
Rot. Bonds5

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

3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 71122588) has the molecular formula C11H19NO9 and a molecular weight of 309.27 g/mol. Its IUPAC name is 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID71122588
Molecular FormulaC11H19NO9
Molecular Weight309.27 g/mol
Exact Mass309.11
IUPAC Name3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)NC1C(C(=O)O)OC(C(O)C(O)CO)C(O)C1O
InChIInChI=1S/C11H19NO9/c1-3(14)12-5-7(17)8(18)10(6(16)4(15)2-13)21-9(5)11(19)20/h4-10,13,15-18H,2H2,1H3,(H,12,14)(H,19,20)
InChIKeyFYGJNDYLPNLHBS-UHFFFAOYSA-N
XLogP-4.22
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 5-4.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

5-acetamido-4-hydroxy-3-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 172546768
N-[(2R,3R,4S,6S)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 156618959
(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
(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
(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
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
N-[(4R,5R,6R)-2,4-dihydroxy-2-oxo-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1,2λ5-oxaphosphinan-5-yl]acetamide
CID 23420489
N-[(2R,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(2-oxopropyl)oxolan-3-yl]acetamide
CID 122573707
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 71122588) is 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)NC1C(C(=O)O)OC(C(O)C(O)CO)C(O)C1O.
What is the InChIKey of 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is FYGJNDYLPNLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO9/c1-3(14)12-5-7(17)8(18)10(6(16)4(15)2-13)21-9(5)11(19)20/h4-10,13,15-18H,2H2,1H3,(H,12,14)(H,19,20).
What are the key properties of 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of -4.22, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 71122588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).