(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid

C12H21NO10 — CID 90783611

IUPAC(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid
SMILESC[C@@](O)(CO)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIInChI=1S/C12H21NO10/c1-11(21,4-15)9(18)8-7(13-6(17)3-14)5(16)2-12(22,23-8)10(19)20/h5,7-9,14-16,18,21-22H,2-4H2,1H3,(H,13,17)(H,19,20)/t5-,7+,8+,9-,11+,12-/m0/s1
InChIKeySVGJEAPBNNFMRC-HHEJFJIPSA-N
MW339.30 g/mol
LogP-4.51
Rot. Bonds6

About (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid (PubChem CID 90783611) has the molecular formula C12H21NO10 and a molecular weight of 339.30 g/mol. Its IUPAC name is (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid
PubChem CID90783611
Molecular FormulaC12H21NO10
Molecular Weight339.30 g/mol
Exact Mass339.12
IUPAC Name(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid
SMILESC[C@@](O)(CO)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIInChI=1S/C12H21NO10/c1-11(21,4-15)9(18)8-7(13-6(17)3-14)5(16)2-12(22,23-8)10(19)20/h5,7-9,14-16,18,21-22H,2-4H2,1H3,(H,13,17)(H,19,20)/t5-,7+,8+,9-,11+,12-/m0/s1
InChIKeySVGJEAPBNNFMRC-HHEJFJIPSA-N
XLogP-4.51
TPSA197.01 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 5-4.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

N-acetyl-beta-neuraminic acid
CID 445063
N-Acetyl-Neuraminic Acid
CID 439197
N-Acetyl-alpha-D-neuraminic acid
CID 444885
3,5-Dideoxy-5-((1-hydroxyethylidene)amino)non-2-ulopyranosonic acid
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 (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid (CID 90783611) is (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid is C[C@@](O)(CO)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO.
What is the InChIKey of (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid?
The InChIKey is SVGJEAPBNNFMRC-HHEJFJIPSA-N. The full InChI is InChI=1S/C12H21NO10/c1-11(21,4-15)9(18)8-7(13-6(17)3-14)5(16)2-12(22,23-8)10(19)20/h5,7-9,14-16,18,21-22H,2-4H2,1H3,(H,13,17)(H,19,20)/t5-,7+,8+,9-,11+,12-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of -4.51, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 90783611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).