4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid

C23H33NO14 — CID 11318798

IUPAC4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)CCC(=O)O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H33NO14/c1-34-10-2-4-11(5-3-10)35-23-20(33)19(32)21(13(9-26)37-23)38-22-18(31)16(17(30)12(8-25)36-22)24-14(27)6-7-15(28)29/h2-5,12-13,16-23,25-26,30-33H,6-9H2,1H3,(H,24,27)(H,28,29)/t12-,13-,16+,17+,18-,19-,20-,21+,22-,23-/m1/s1
InChIKeyOXRPPBQYDFSNTO-JESBQLSUSA-N
MW547.51 g/mol
LogP-3.31
Rot. Bonds11

About 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid

4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid (PubChem CID 11318798) has the molecular formula C23H33NO14 and a molecular weight of 547.51 g/mol. Its IUPAC name is 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
PubChem CID11318798
Molecular FormulaC23H33NO14
Molecular Weight547.51 g/mol
Exact Mass547.19
IUPAC Name4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)CCC(=O)O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H33NO14/c1-34-10-2-4-11(5-3-10)35-23-20(33)19(32)21(13(9-26)37-23)38-22-18(31)16(17(30)12(8-25)36-22)24-14(27)6-7-15(28)29/h2-5,12-13,16-23,25-26,30-33H,6-9H2,1H3,(H,24,27)(H,28,29)/t12-,13-,16+,17+,18-,19-,20-,21+,22-,23-/m1/s1
InChIKeyOXRPPBQYDFSNTO-JESBQLSUSA-N
XLogP-3.31
TPSA233.93 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 5-3.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
CID 90707706
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 10768067
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 73054980
trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
CID 11658235
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid (CID 11318798) is 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid is COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)CCC(=O)O)[C@H]3O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is OXRPPBQYDFSNTO-JESBQLSUSA-N. The full InChI is InChI=1S/C23H33NO14/c1-34-10-2-4-11(5-3-10)35-23-20(33)19(32)21(13(9-26)37-23)38-22-18(31)16(17(30)12(8-25)36-22)24-14(27)6-7-15(28)29/h2-5,12-13,16-23,25-26,30-33H,6-9H2,1H3,(H,24,27)(H,28,29)/t12-,13-,16+,17+,18-,19-,20-,21+,22-,23-/m1/s1.
What are the key properties of 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid?
4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 547.51 g/mol, XLogP of -3.31, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11318798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).