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

C11H18FNO8 — CID 156618840

IUPAC(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-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)CCO
InChIInChI=1S/C11H18FNO8/c1-4(15)13-6-7(17)9(12)11(20,10(18)19)21-8(6)5(16)2-3-14/h5-9,14,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8+,9-,11+/m1/s1
InChIKeyYMMVWCIGTNHWMX-ATLLRHMBSA-N
MW311.26 g/mol
LogP-2.89
Rot. Bonds5

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

(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 156618840) has the molecular formula C11H18FNO8 and a molecular weight of 311.26 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID156618840
Molecular FormulaC11H18FNO8
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Name(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-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)CCO
InChIInChI=1S/C11H18FNO8/c1-4(15)13-6-7(17)9(12)11(20,10(18)19)21-8(6)5(16)2-3-14/h5-9,14,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8+,9-,11+/m1/s1
InChIKeyYMMVWCIGTNHWMX-ATLLRHMBSA-N
XLogP-2.89
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 5-2.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 140684048
(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,4R,5R,6R)-5-acetamido-6-[(1R,2S)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10335605
(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 102244866
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(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,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
CID 70909793

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid (CID 156618840) is (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-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)CCO.
What is the InChIKey of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is YMMVWCIGTNHWMX-ATLLRHMBSA-N. The full InChI is InChI=1S/C11H18FNO8/c1-4(15)13-6-7(17)9(12)11(20,10(18)19)21-8(6)5(16)2-3-14/h5-9,14,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8+,9-,11+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of -2.89, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156618840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).