(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C12H21NO10 — CID 53364407

IUPAC(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H21NO10/c1-22-12(11(20)21)2-5(16)8(13-7(18)4-15)10(23-12)9(19)6(17)3-14/h5-6,8-10,14-17,19H,2-4H2,1H3,(H,13,18)(H,20,21)/t5-,6+,8+,9+,10+,12+/m0/s1
InChIKeyNFUCYHODBBSMAK-BLMTXZDNSA-N
MW339.30 g/mol
LogP-4.25
Rot. Bonds7

About (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 53364407) has the molecular formula C12H21NO10 and a molecular weight of 339.30 g/mol. Its IUPAC name is (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID53364407
Molecular FormulaC12H21NO10
Molecular Weight339.30 g/mol
Exact Mass339.12
IUPAC Name(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H21NO10/c1-22-12(11(20)21)2-5(16)8(13-7(18)4-15)10(23-12)9(19)6(17)3-14/h5-6,8-10,14-17,19H,2-4H2,1H3,(H,13,18)(H,20,21)/t5-,6+,8+,9+,10+,12+/m0/s1
InChIKeyNFUCYHODBBSMAK-BLMTXZDNSA-N
XLogP-4.25
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 5-4.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 53364407) is (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is NFUCYHODBBSMAK-BLMTXZDNSA-N. The full InChI is InChI=1S/C12H21NO10/c1-22-12(11(20)21)2-5(16)8(13-7(18)4-15)10(23-12)9(19)6(17)3-14/h5-6,8-10,14-17,19H,2-4H2,1H3,(H,13,18)(H,20,21)/t5-,6+,8+,9+,10+,12+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of -4.25, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 53364407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).