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

C22H38N2O20 — CID 174692764

IUPAC(4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESN[C@@H]1[C@@H](O)CC(OC(=O)CO)(C(=O)O)O[C@H]1C(O)C(O)CO.O=C(CO)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/2C11H19NO10/c12-7-4(15)1-11(10(19)20,21-6(17)3-14)22-9(7)8(18)5(16)2-13;13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18H,1-3,12H2,(H,19,20);4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t2*4-,5?,7+,8?,9+,11?/m00/s1
InChIKeyYVFHUTYENILVTB-JIADOUEHSA-N
MW650.54 g/mol
LogP-9.41
Rot. Bonds12

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

(4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 174692764) has the molecular formula C22H38N2O20 and a molecular weight of 650.54 g/mol. Its IUPAC name is (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID174692764
Molecular FormulaC22H38N2O20
Molecular Weight650.54 g/mol
Exact Mass650.20
IUPAC Name(4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESN[C@@H]1[C@@H](O)CC(OC(=O)CO)(C(=O)O)O[C@H]1C(O)C(O)CO.O=C(CO)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/2C11H19NO10/c12-7-4(15)1-11(10(19)20,21-6(17)3-14)22-9(7)8(18)5(16)2-13;13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18H,1-3,12H2,(H,19,20);4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t2*4-,5?,7+,8?,9+,11?/m00/s1
InChIKeyYVFHUTYENILVTB-JIADOUEHSA-N
XLogP-9.41
TPSA397.01 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.54
LogP ≤ 5-9.41
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

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

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Related Compounds

(4S,5R,6R)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174495811
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 156617453
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175058181
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-phenylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22878205
(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
(4S,5R,6R)-5-(butanoylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174311492
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 174692764) is (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is N[C@@H]1[C@@H](O)CC(OC(=O)CO)(C(=O)O)O[C@H]1C(O)C(O)CO.O=C(CO)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(O)C(O)CO.
What is the InChIKey of (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is YVFHUTYENILVTB-JIADOUEHSA-N. The full InChI is InChI=1S/2C11H19NO10/c12-7-4(15)1-11(10(19)20,21-6(17)3-14)22-9(7)8(18)5(16)2-13;13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18H,1-3,12H2,(H,19,20);4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t2*4-,5?,7+,8?,9+,11?/m00/s1.
What are the key properties of (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 650.54 g/mol, XLogP of -9.41, 12 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 174692764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).