(2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C18H25NO11S — CID 88869435

IUPAC(2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(O)C[C@@](O)(C(=O)O)OC1[C@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO11S/c1-9-3-5-11(6-4-9)31(27,28)29-8-13(22)15(23)16-14(19-10(2)20)12(21)7-18(26,30-16)17(24)25/h3-6,12-16,21-23,26H,7-8H2,1-2H3,(H,19,20)(H,24,25)/t12?,13-,14-,15-,16?,18+/m1/s1
InChIKeyBGJYWTQLFKGAAB-DMEYEXSOSA-N
MW463.46 g/mol
LogP-2.15
Rot. Bonds8

About (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 88869435) has the molecular formula C18H25NO11S and a molecular weight of 463.46 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID88869435
Molecular FormulaC18H25NO11S
Molecular Weight463.46 g/mol
Exact Mass463.11
IUPAC Name(2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(O)C[C@@](O)(C(=O)O)OC1[C@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO11S/c1-9-3-5-11(6-4-9)31(27,28)29-8-13(22)15(23)16-14(19-10(2)20)12(21)7-18(26,30-16)17(24)25/h3-6,12-16,21-23,26H,7-8H2,1-2H3,(H,19,20)(H,24,25)/t12?,13-,14-,15-,16?,18+/m1/s1
InChIKeyBGJYWTQLFKGAAB-DMEYEXSOSA-N
XLogP-2.15
TPSA199.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 71158688
(2S,4S,5R,6R)-5-acetamido-6-[(2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 11953823
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(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,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 18665396
2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid
CID 53354417
(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
(2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10136122
(2R,4R,5R,6R)-5-acetamido-6-[(1R,2S)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10335605

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 88869435) is (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1C(O)C[C@@](O)(C(=O)O)OC1[C@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is BGJYWTQLFKGAAB-DMEYEXSOSA-N. The full InChI is InChI=1S/C18H25NO11S/c1-9-3-5-11(6-4-9)31(27,28)29-8-13(22)15(23)16-14(19-10(2)20)12(21)7-18(26,30-16)17(24)25/h3-6,12-16,21-23,26H,7-8H2,1-2H3,(H,19,20)(H,24,25)/t12?,13-,14-,15-,16?,18+/m1/s1.
What are the key properties of (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 463.46 g/mol, XLogP of -2.15, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 88869435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).