(2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C12H21NO8 — CID 138966654

IUPAC(2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](C)(C(=O)O)C[C@H]1O
InChIInChI=1S/C12H21NO8/c1-5(15)13-8-6(16)3-12(2,11(19)20)21-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7-,8-,9-,10?,12-/m1/s1
InChIKeyGCWYCOCWRATLJM-KESNGRBQSA-N
MW307.30 g/mol
LogP-2.80
Rot. Bonds5

About (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 138966654) has the molecular formula C12H21NO8 and a molecular weight of 307.30 g/mol. Its IUPAC name is (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID138966654
Molecular FormulaC12H21NO8
Molecular Weight307.30 g/mol
Exact Mass307.13
IUPAC Name(2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](C)(C(=O)O)C[C@H]1O
InChIInChI=1S/C12H21NO8/c1-5(15)13-8-6(16)3-12(2,11(19)20)21-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7-,8-,9-,10?,12-/m1/s1
InChIKeyGCWYCOCWRATLJM-KESNGRBQSA-N
XLogP-2.80
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.30
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 445063
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CID 906
N-acetyl-beta-neuraminate
CID 7173827
GlyTouCan:G68436TJ
CID 123802
UX-001
CID 656387
GlyTouCan:G14776AB
CID 5702294
5-N-Acetyl-9-O-phospho-neuraminic acid
CID 440962
N-acetyl-alpha-neuraminate
CID 11876106
alpha-Neup5Ac-(2->6)-beta-D-Galp
CID 5289369
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 448418

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 138966654) is (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](C)(C(=O)O)C[C@H]1O.
What is the InChIKey of (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is GCWYCOCWRATLJM-KESNGRBQSA-N. The full InChI is InChI=1S/C12H21NO8/c1-5(15)13-8-6(16)3-12(2,11(19)20)21-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7-,8-,9-,10?,12-/m1/s1.
What are the key properties of (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of -2.80, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 138966654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).