[(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium

C11H21N2O8+ — CID 134973299

IUPAC[(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1[NH3+]
InChIInChI=1S/C11H20N2O8/c1-4(15)13-7-5(12)2-11(20,10(18)19)21-9(7)8(17)6(16)3-14/h5-9,14,16-17,20H,2-3,12H2,1H3,(H,13,15)(H,18,19)/p+1/t5-,6-,7-,8-,9?,11+/m1/s1
InChIKeyHTKPUQJKBISZFY-VZTAULPXSA-O
MW309.30 g/mol
LogP-4.62
Rot. Bonds5

About [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium

[(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium (PubChem CID 134973299) has the molecular formula C11H21N2O8+ and a molecular weight of 309.30 g/mol. Its IUPAC name is [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium.

Molecular Properties

Compound Name[(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium
PubChem CID134973299
Molecular FormulaC11H21N2O8+
Molecular Weight309.30 g/mol
Exact Mass309.13
IUPAC Name[(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1[NH3+]
InChIInChI=1S/C11H20N2O8/c1-4(15)13-7-5(12)2-11(20,10(18)19)21-9(7)8(17)6(16)3-14/h5-9,14,16-17,20H,2-3,12H2,1H3,(H,13,15)(H,18,19)/p+1/t5-,6-,7-,8-,9?,11+/m1/s1
InChIKeyHTKPUQJKBISZFY-VZTAULPXSA-O
XLogP-4.62
TPSA184.19 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.30
LogP ≤ 5-4.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(4R,5S,6S)-5-acetamido-2-hydroxy-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;azane;nitrous acid;platinum(4+);dichloride
CID 11599944
(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
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 5497114

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium?
The IUPAC name of [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium (CID 134973299) is [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium.
What is the SMILES notation for [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium?
The canonical SMILES for [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1[NH3+].
What is the InChIKey of [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium?
The InChIKey is HTKPUQJKBISZFY-VZTAULPXSA-O. The full InChI is InChI=1S/C11H20N2O8/c1-4(15)13-7-5(12)2-11(20,10(18)19)21-9(7)8(17)6(16)3-14/h5-9,14,16-17,20H,2-3,12H2,1H3,(H,13,15)(H,18,19)/p+1/t5-,6-,7-,8-,9?,11+/m1/s1.
What are the key properties of [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium?
[(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium has a molecular weight of 309.30 g/mol, XLogP of -4.62, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium is sourced from PubChem (CID 134973299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).