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

C11H18FNO9 — CID 14101566

IUPAC(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](F)[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9+,11-/m1/s1
InChIKeyALJLGESFXXDPKH-MLUIQSPZSA-N
MW327.26 g/mol
LogP-3.92
Rot. Bonds5

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

(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 14101566) has the molecular formula C11H18FNO9 and a molecular weight of 327.26 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID14101566
Molecular FormulaC11H18FNO9
Molecular Weight327.26 g/mol
Exact Mass327.10
IUPAC Name(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](F)[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9+,11-/m1/s1
InChIKeyALJLGESFXXDPKH-MLUIQSPZSA-N
XLogP-3.92
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 5-3.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid
CID 156618840
(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 139783846
[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
CID 118487179
(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
(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
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (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) is (2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@H](F)[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is ALJLGESFXXDPKH-MLUIQSPZSA-N. The full InChI is InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9+,11-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 327.26 g/mol, XLogP of -3.92, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 14101566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).