4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid

C18H33NO8 — CID 167048497

IUPAC4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC1OC(CO)C(OC(C)(C)C)C(O)C1NC(=O)CCC(=O)O
InChIInChI=1S/C18H33NO8/c1-17(2,3)26-15-10(9-20)25-16(27-18(4,5)6)13(14(15)24)19-11(21)7-8-12(22)23/h10,13-16,20,24H,7-9H2,1-6H3,(H,19,21)(H,22,23)
InChIKeyQNXUCGSHGSFYEU-UHFFFAOYSA-N
MW391.46 g/mol
LogP0.41
Rot. Bonds7

About 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid

4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 167048497) has the molecular formula C18H33NO8 and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid
PubChem CID167048497
Molecular FormulaC18H33NO8
Molecular Weight391.46 g/mol
Exact Mass391.22
IUPAC Name4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC1OC(CO)C(OC(C)(C)C)C(O)C1NC(=O)CCC(=O)O
InChIInChI=1S/C18H33NO8/c1-17(2,3)26-15-10(9-20)25-16(27-18(4,5)6)13(14(15)24)19-11(21)7-8-12(22)23/h10,13-16,20,24H,7-9H2,1-6H3,(H,19,21)(H,22,23)
InChIKeyQNXUCGSHGSFYEU-UHFFFAOYSA-N
XLogP0.41
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
CID 148990627
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
[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]azanium
CID 153303924
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
6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxyoxane-3,4-diol
CID 166832148
4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
CID 91861969
4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
CID 91846169
4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid
CID 175696717
N-[4-hydroxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)oxan-3-yl]acetamide
CID 174250597
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
(3S,4R,6R)-2-(hydroxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
CID 158602862
N-[4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yloxy)-2-(2-methylpentan-2-yl)oxan-3-yl]acetamide
CID 122467400

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid (CID 167048497) is 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid is CC(C)(C)OC1OC(CO)C(OC(C)(C)C)C(O)C1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is QNXUCGSHGSFYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO8/c1-17(2,3)26-15-10(9-20)25-16(27-18(4,5)6)13(14(15)24)19-11(21)7-8-12(22)23/h10,13-16,20,24H,7-9H2,1-6H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid?
4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 391.46 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167048497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).