[(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate

C24H43NO10 — CID 102456604

IUPAC[(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate
SMILESCC(C)CC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CC(C)C)OC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H43NO10/c1-13(2)7-18(26)25-10-17-21(29)22(30)23(31)24(35-17)33-12-16(34-20(28)9-15(5)6)11-32-19(27)8-14(3)4/h13-17,21-24,29-31H,7-12H2,1-6H3,(H,25,26)/t16-,17-,21-,22+,23-,24+/m1/s1
InChIKeyFTCAOPMNPOASHC-IJTBQGCSSA-N
MW505.61 g/mol
LogP0.52
Rot. Bonds14

About [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate

[(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate (PubChem CID 102456604) has the molecular formula C24H43NO10 and a molecular weight of 505.61 g/mol. Its IUPAC name is [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate
PubChem CID102456604
Molecular FormulaC24H43NO10
Molecular Weight505.61 g/mol
Exact Mass505.29
IUPAC Name[(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate
SMILESCC(C)CC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CC(C)C)OC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H43NO10/c1-13(2)7-18(26)25-10-17-21(29)22(30)23(31)24(35-17)33-12-16(34-20(28)9-15(5)6)11-32-19(27)8-14(3)4/h13-17,21-24,29-31H,7-12H2,1-6H3,(H,25,26)/t16-,17-,21-,22+,23-,24+/m1/s1
InChIKeyFTCAOPMNPOASHC-IJTBQGCSSA-N
XLogP0.52
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate with MolForge

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Related Compounds

[(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate
CID 102456603
[(2S)-3-[(2S,3R,4S,5R,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 71578834
[(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 91151391
[(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate
CID 72723392
[3-[6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 72765110
[(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate
CID 66677960
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate?
The IUPAC name of [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate (CID 102456604) is [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate.
What is the SMILES notation for [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate?
The canonical SMILES for [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate is CC(C)CC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CC(C)C)OC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate?
The InChIKey is FTCAOPMNPOASHC-IJTBQGCSSA-N. The full InChI is InChI=1S/C24H43NO10/c1-13(2)7-18(26)25-10-17-21(29)22(30)23(31)24(35-17)33-12-16(34-20(28)9-15(5)6)11-32-19(27)8-14(3)4/h13-17,21-24,29-31H,7-12H2,1-6H3,(H,25,26)/t16-,17-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate?
[(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate has a molecular weight of 505.61 g/mol, XLogP of 0.52, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3-methylbutanoylamino)methyl]oxan-2-yl]oxypropyl] 3-methylbutanoate is sourced from PubChem (CID 102456604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).