(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate

C11H21NO10 — CID 68765363

IUPAC(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.O
InChIInChI=1S/C11H19NO9.H2O/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);1H2/t5-,6+,7+,8+,9+,11-;/m0./s1
InChIKeyUWBNZJVMKXMVFR-BKSOAOGQSA-N
MW327.29 g/mol
LogP-4.70
Rot. Bonds5

About (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate

(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate (PubChem CID 68765363) has the molecular formula C11H21NO10 and a molecular weight of 327.29 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
PubChem CID68765363
Molecular FormulaC11H21NO10
Molecular Weight327.29 g/mol
Exact Mass327.12
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.O
InChIInChI=1S/C11H19NO9.H2O/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);1H2/t5-,6+,7+,8+,9+,11-;/m0./s1
InChIKeyUWBNZJVMKXMVFR-BKSOAOGQSA-N
XLogP-4.70
TPSA208.28 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 5-4.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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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)-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,4R,5R,6R)-5-acetamido-6-[(1R,2S)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10335605
(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 102244866
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate (CID 68765363) is (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate?
The InChIKey is UWBNZJVMKXMVFR-BKSOAOGQSA-N. The full InChI is InChI=1S/C11H19NO9.H2O/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);1H2/t5-,6+,7+,8+,9+,11-;/m0./s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate?
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate has a molecular weight of 327.29 g/mol, XLogP of -4.70, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate is sourced from PubChem (CID 68765363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).