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

C11H18FNO8 — CID 102244866

IUPAC(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@@H](F)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C11H18FNO8/c1-4(15)13-8-5(16)2-11(20,10(18)19)21-9(8)7(12)6(17)3-14/h5-9,14,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7-,8+,9-,11?/m0/s1
InChIKeySEHPYGWTWVMJLW-JSBTYTCASA-N
MW311.26 g/mol
LogP-2.89
Rot. Bonds5

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

(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 102244866) has the molecular formula C11H18FNO8 and a molecular weight of 311.26 g/mol. Its IUPAC name is (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID102244866
Molecular FormulaC11H18FNO8
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Name(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@@H](F)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C11H18FNO8/c1-4(15)13-8-5(16)2-11(20,10(18)19)21-9(8)7(12)6(17)3-14/h5-9,14,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7-,8+,9-,11?/m0/s1
InChIKeySEHPYGWTWVMJLW-JSBTYTCASA-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

(2R,4R,5R,6R)-5-acetamido-6-[(1R,2S)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10335605
(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
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(4S,5R,6R)-5-acetamido-6-[2,3-dihydroxy-1-(2-hydroxyacetyl)oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 174240607
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2,2,2-trideuterioacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71312959
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175402099

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 102244866) is (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@@H](F)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is SEHPYGWTWVMJLW-JSBTYTCASA-N. The full InChI is InChI=1S/C11H18FNO8/c1-4(15)13-8-5(16)2-11(20,10(18)19)21-9(8)7(12)6(17)3-14/h5-9,14,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7-,8+,9-,11?/m0/s1.
What are the key properties of (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-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 (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102244866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).