methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate

C14H22F2N2O9 — CID 118736942

IUPACmethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate
SMILESCOC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](F)(C(=O)OC)[C@H](F)[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H22F2N2O9/c1-5(19)18-8-7(17)11(15)14(16,12(22)24-2)27-10(8)9(21)6(20)4-26-13(23)25-3/h6-11,20-21H,4,17H2,1-3H3,(H,18,19)/t6-,7-,8-,9-,10-,11-,14-/m1/s1
InChIKeyNWHJAMVGXQVFDE-ANINLJSHSA-N
MW400.33 g/mol
LogP-2.10
Rot. Bonds6

About methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate

methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate (PubChem CID 118736942) has the molecular formula C14H22F2N2O9 and a molecular weight of 400.33 g/mol. Its IUPAC name is methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate
PubChem CID118736942
Molecular FormulaC14H22F2N2O9
Molecular Weight400.33 g/mol
Exact Mass400.13
IUPAC Namemethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate
SMILESCOC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](F)(C(=O)OC)[C@H](F)[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H22F2N2O9/c1-5(19)18-8-7(17)11(15)14(16,12(22)24-2)27-10(8)9(21)6(20)4-26-13(23)25-3/h6-11,20-21H,4,17H2,1-3H3,(H,18,19)/t6-,7-,8-,9-,10-,11-,14-/m1/s1
InChIKeyNWHJAMVGXQVFDE-ANINLJSHSA-N
XLogP-2.10
TPSA166.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118736945
5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736922
methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134299910
(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid
CID 90360386
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid
CID 166677176
methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate
CID 118303373
methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174895068
methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate
CID 101350653
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402
(2S,4S,5R,6R)-5-acetamido-6-[(2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 11953823

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate (CID 118736942) is methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate is COC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](F)(C(=O)OC)[C@H](F)[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate?
The InChIKey is NWHJAMVGXQVFDE-ANINLJSHSA-N. The full InChI is InChI=1S/C14H22F2N2O9/c1-5(19)18-8-7(17)11(15)14(16,12(22)24-2)27-10(8)9(21)6(20)4-26-13(23)25-3/h6-11,20-21H,4,17H2,1-3H3,(H,18,19)/t6-,7-,8-,9-,10-,11-,14-/m1/s1.
What are the key properties of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate?
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate has a molecular weight of 400.33 g/mol, XLogP of -2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate is sourced from PubChem (CID 118736942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).