azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C17H26N2O8S — CID 10811947

IUPACazanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Sc2ccccc2)(C(=O)[O-])C[C@@H]1O.[NH4+]
InChIInChI=1S/C17H23NO8S.H3N/c1-9(20)18-13-11(21)7-17(16(24)25,27-10-5-3-2-4-6-10)26-15(13)14(23)12(22)8-19;/h2-6,11-15,19,21-23H,7-8H2,1H3,(H,18,20)(H,24,25);1H3/t11-,12+,13+,14+,15+,17-;/m0./s1
InChIKeyBOYFFVGANZUDPD-LKGQIXOTSA-N
MW418.47 g/mol
LogP-2.03
Rot. Bonds7

About azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 10811947) has the molecular formula C17H26N2O8S and a molecular weight of 418.47 g/mol. Its IUPAC name is azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Nameazanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID10811947
Molecular FormulaC17H26N2O8S
Molecular Weight418.47 g/mol
Exact Mass418.14
IUPAC Nameazanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Sc2ccccc2)(C(=O)[O-])C[C@@H]1O.[NH4+]
InChIInChI=1S/C17H23NO8S.H3N/c1-9(20)18-13-11(21)7-17(16(24)25,27-10-5-3-2-4-6-10)26-15(13)14(23)12(22)8-19;/h2-6,11-15,19,21-23H,7-8H2,1H3,(H,18,20)(H,24,25);1H3/t11-,12+,13+,14+,15+,17-;/m0./s1
InChIKeyBOYFFVGANZUDPD-LKGQIXOTSA-N
XLogP-2.03
TPSA195.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 15451271
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703
bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)
CID 14074707
(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10573570
(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

Frequently Asked Questions

What is the IUPAC name of azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 10811947) is azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Sc2ccccc2)(C(=O)[O-])C[C@@H]1O.[NH4+].
What is the InChIKey of azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is BOYFFVGANZUDPD-LKGQIXOTSA-N. The full InChI is InChI=1S/C17H23NO8S.H3N/c1-9(20)18-13-11(21)7-17(16(24)25,27-10-5-3-2-4-6-10)26-15(13)14(23)12(22)8-19;/h2-6,11-15,19,21-23H,7-8H2,1H3,(H,18,20)(H,24,25);1H3/t11-,12+,13+,14+,15+,17-;/m0./s1.
What are the key properties of azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of -2.03, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10811947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).