(2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid

C12H18F2N2O6 — CID 45137965

IUPAC(2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(CN(C)C(C)=O)O[C@](F)(C(=O)O)C(F)[C@H]1O
InChIInChI=1S/C12H18F2N2O6/c1-5(17)15-8-7(4-16(3)6(2)18)22-12(14,11(20)21)10(13)9(8)19/h7-10,19H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,8-,9+,10?,12+/m1/s1
InChIKeyLJYDEAMKNKLZPZ-MILIJRFTSA-N
MW324.28 g/mol
LogP-1.18
Rot. Bonds4

About (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid

(2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid (PubChem CID 45137965) has the molecular formula C12H18F2N2O6 and a molecular weight of 324.28 g/mol. Its IUPAC name is (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
PubChem CID45137965
Molecular FormulaC12H18F2N2O6
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(CN(C)C(C)=O)O[C@](F)(C(=O)O)C(F)[C@H]1O
InChIInChI=1S/C12H18F2N2O6/c1-5(17)15-8-7(4-16(3)6(2)18)22-12(14,11(20)21)10(13)9(8)19/h7-10,19H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,8-,9+,10?,12+/m1/s1
InChIKeyLJYDEAMKNKLZPZ-MILIJRFTSA-N
XLogP-1.18
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
CID 70909793
6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 91540449
(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
(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-dihydroxypropyl]-3-fluoro-2,4-dihydroxyoxane-2-carboxylic acid
CID 156618840
N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70679361
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid
CID 90360386
[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
CID 118487179
N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 10466144
N-[(2R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 54151858

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid (CID 45137965) is (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1C(CN(C)C(C)=O)O[C@](F)(C(=O)O)C(F)[C@H]1O.
What is the InChIKey of (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is LJYDEAMKNKLZPZ-MILIJRFTSA-N. The full InChI is InChI=1S/C12H18F2N2O6/c1-5(17)15-8-7(4-16(3)6(2)18)22-12(14,11(20)21)10(13)9(8)19/h7-10,19H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,8-,9+,10?,12+/m1/s1.
What are the key properties of (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
(2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 324.28 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 45137965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).