3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid

C17H31NO9 — CID 123920099

IUPAC3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid
SMILESCC(=O)NC1C(OCC(C(C)C(=O)O)C(O)C(C)C)OC(CO)C(O)C1O
InChIInChI=1S/C17H31NO9/c1-7(2)13(21)10(8(3)16(24)25)6-26-17-12(18-9(4)20)15(23)14(22)11(5-19)27-17/h7-8,10-15,17,19,21-23H,5-6H2,1-4H3,(H,18,20)(H,24,25)
InChIKeyJZWLPATZXRGRDN-UHFFFAOYSA-N
MW393.43 g/mol
LogP-1.70
Rot. Bonds9

About 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid

3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid (PubChem CID 123920099) has the molecular formula C17H31NO9 and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid
PubChem CID123920099
Molecular FormulaC17H31NO9
Molecular Weight393.43 g/mol
Exact Mass393.20
IUPAC Name3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid
SMILESCC(=O)NC1C(OCC(C(C)C(=O)O)C(O)C(C)C)OC(CO)C(O)C1O
InChIInChI=1S/C17H31NO9/c1-7(2)13(21)10(8(3)16(24)25)6-26-17-12(18-9(4)20)15(23)14(22)11(5-19)27-17/h7-8,10-15,17,19,21-23H,5-6H2,1-4H3,(H,18,20)(H,24,25)
InChIKeyJZWLPATZXRGRDN-UHFFFAOYSA-N
XLogP-1.70
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid with MolForge

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Related Compounds

N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide
CID 59751643
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
CID 101211018
(2S)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
CID 101211021
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methyl-4-oxopentan-2-yl)oxyoxan-3-yl]acetamide
CID 59751648
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 10914240

Frequently Asked Questions

What is the IUPAC name of 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid?
The IUPAC name of 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid (CID 123920099) is 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid?
The canonical SMILES for 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid is CC(=O)NC1C(OCC(C(C)C(=O)O)C(O)C(C)C)OC(CO)C(O)C1O.
What is the InChIKey of 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid?
The InChIKey is JZWLPATZXRGRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO9/c1-7(2)13(21)10(8(3)16(24)25)6-26-17-12(18-9(4)20)15(23)14(22)11(5-19)27-17/h7-8,10-15,17,19,21-23H,5-6H2,1-4H3,(H,18,20)(H,24,25).
What are the key properties of 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid?
3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid has a molecular weight of 393.43 g/mol, XLogP of -1.70, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid is sourced from PubChem (CID 123920099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).