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

C18H24FNO9 — CID 118479994

IUPAC(2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](Oc2ccc(C)cc2)(C(=O)O)[C@@H](F)C1O
InChIInChI=1S/C18H24FNO9/c1-8-3-5-10(6-4-8)28-18(17(26)27)16(19)14(25)12(20-9(2)22)15(29-18)13(24)11(23)7-21/h3-6,11-16,21,23-25H,7H2,1-2H3,(H,20,22)(H,26,27)/t11-,12-,13-,14?,15?,16+,18+/m1/s1
InChIKeyKCBJUNHARNJMJL-MYSLPSSASA-N
MW417.39 g/mol
LogP-1.53
Rot. Bonds7

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

(2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 118479994) has the molecular formula C18H24FNO9 and a molecular weight of 417.39 g/mol. Its IUPAC name is (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID118479994
Molecular FormulaC18H24FNO9
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name(2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](Oc2ccc(C)cc2)(C(=O)O)[C@@H](F)C1O
InChIInChI=1S/C18H24FNO9/c1-8-3-5-10(6-4-8)28-18(17(26)27)16(19)14(25)12(20-9(2)22)15(29-18)13(24)11(23)7-21/h3-6,11-16,21,23-25H,7H2,1-2H3,(H,20,22)(H,26,27)/t11-,12-,13-,14?,15?,16+,18+/m1/s1
InChIKeyKCBJUNHARNJMJL-MYSLPSSASA-N
XLogP-1.53
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 5-1.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 118479994) is (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](Oc2ccc(C)cc2)(C(=O)O)[C@@H](F)C1O.
What is the InChIKey of (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is KCBJUNHARNJMJL-MYSLPSSASA-N. The full InChI is InChI=1S/C18H24FNO9/c1-8-3-5-10(6-4-8)28-18(17(26)27)16(19)14(25)12(20-9(2)22)15(29-18)13(24)11(23)7-21/h3-6,11-16,21,23-25H,7H2,1-2H3,(H,20,22)(H,26,27)/t11-,12-,13-,14?,15?,16+,18+/m1/s1.
What are the key properties of (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 417.39 g/mol, XLogP of -1.53, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-acetamido-3-fluoro-4-hydroxy-2-(4-methylphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 118479994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).