(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid

C18H23FN2O9 — CID 24779682

IUPAC(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-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)CNC(=O)c1ccccc1
InChIInChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1
InChIKeyMROQLLHLBMWCPR-LQUZZVICSA-N
MW430.39 g/mol
LogP-2.49
Rot. Bonds7

About (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 24779682) has the molecular formula C18H23FN2O9 and a molecular weight of 430.39 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID24779682
Molecular FormulaC18H23FN2O9
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-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)CNC(=O)c1ccccc1
InChIInChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1
InChIKeyMROQLLHLBMWCPR-LQUZZVICSA-N
XLogP-2.49
TPSA185.65 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 5-2.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid (CID 24779682) is (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-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)CNC(=O)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is MROQLLHLBMWCPR-LQUZZVICSA-N. The full InChI is InChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 430.39 g/mol, XLogP of -2.49, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 24779682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).