[(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate

C27H41NO8 — CID 156656653

IUPAC[(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)C(C)c2ccc(CC(C)C)cc2)[C@@H](OC(=O)C(C)C)[C@@H]1O
InChIInChI=1S/C27H41NO8/c1-7-8-21(29)28-22-23(30)24(36-25(31)16(4)5)20(35-27(22)33)14-34-26(32)17(6)19-11-9-18(10-12-19)13-15(2)3/h9-12,15-17,20,22-24,27,30,33H,7-8,13-14H2,1-6H3,(H,28,29)/t17?,20-,22-,23-,24-,27?/m1/s1
InChIKeyGRYIPFLEOOSDCU-LEIFZZTKSA-N
MW507.62 g/mol
LogP2.46
Rot. Bonds11

About [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate

[(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate (PubChem CID 156656653) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate
PubChem CID156656653
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name[(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)C(C)c2ccc(CC(C)C)cc2)[C@@H](OC(=O)C(C)C)[C@@H]1O
InChIInChI=1S/C27H41NO8/c1-7-8-21(29)28-22-23(30)24(36-25(31)16(4)5)20(35-27(22)33)14-34-26(32)17(6)19-11-9-18(10-12-19)13-15(2)3/h9-12,15-17,20,22-24,27,30,33H,7-8,13-14H2,1-6H3,(H,28,29)/t17?,20-,22-,23-,24-,27?/m1/s1
InChIKeyGRYIPFLEOOSDCU-LEIFZZTKSA-N
XLogP2.46
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate
CID 139295250
[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 25127487
[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate
CID 139295340
4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 139295352
[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride
CID 159491582
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
[(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 138685166
3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate
CID 74603326
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate (CID 156656653) is [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate is CCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)C(C)c2ccc(CC(C)C)cc2)[C@@H](OC(=O)C(C)C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate?
The InChIKey is GRYIPFLEOOSDCU-LEIFZZTKSA-N. The full InChI is InChI=1S/C27H41NO8/c1-7-8-21(29)28-22-23(30)24(36-25(31)16(4)5)20(35-27(22)33)14-34-26(32)17(6)19-11-9-18(10-12-19)13-15(2)3/h9-12,15-17,20,22-24,27,30,33H,7-8,13-14H2,1-6H3,(H,28,29)/t17?,20-,22-,23-,24-,27?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate?
[(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate has a molecular weight of 507.62 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(butanoylamino)-4,6-dihydroxy-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxymethyl]oxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 156656653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).