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

C13H22FNO8 — CID 152972501

IUPAC5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC1C(O)C(NC(C)=O)C([C@H](O)[C@H](O)CO)OC1(F)C(=O)O
InChIInChI=1S/C13H22FNO8/c1-3-6-9(19)8(15-5(2)17)11(10(20)7(18)4-16)23-13(6,14)12(21)22/h6-11,16,18-20H,3-4H2,1-2H3,(H,15,17)(H,21,22)/t6?,7-,8?,9?,10-,11?,13?/m1/s1
InChIKeyUSTFJWHVMHABIL-PUNMUXNLSA-N
MW339.32 g/mol
LogP-2.26
Rot. Bonds6

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

5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 152972501) has the molecular formula C13H22FNO8 and a molecular weight of 339.32 g/mol. Its IUPAC name is 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID152972501
Molecular FormulaC13H22FNO8
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC1C(O)C(NC(C)=O)C([C@H](O)[C@H](O)CO)OC1(F)C(=O)O
InChIInChI=1S/C13H22FNO8/c1-3-6-9(19)8(15-5(2)17)11(10(20)7(18)4-16)23-13(6,14)12(21)22/h6-11,16,18-20H,3-4H2,1-2H3,(H,15,17)(H,21,22)/t6?,7-,8?,9?,10-,11?,13?/m1/s1
InChIKeyUSTFJWHVMHABIL-PUNMUXNLSA-N
XLogP-2.26
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 152972501) is 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCC1C(O)C(NC(C)=O)C([C@H](O)[C@H](O)CO)OC1(F)C(=O)O.
What is the InChIKey of 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is USTFJWHVMHABIL-PUNMUXNLSA-N. The full InChI is InChI=1S/C13H22FNO8/c1-3-6-9(19)8(15-5(2)17)11(10(20)7(18)4-16)23-13(6,14)12(21)22/h6-11,16,18-20H,3-4H2,1-2H3,(H,15,17)(H,21,22)/t6?,7-,8?,9?,10-,11?,13?/m1/s1.
What are the key properties of 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 339.32 g/mol, XLogP of -2.26, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 152972501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).