[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride

C15H30ClN2O7+ — CID 159491582

IUPAC[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)C[N+](C)(C)C)[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C15H28N2O7.ClH/c1-5-6-10(18)16-12-14(21)13(20)9(24-15(12)22)8-23-11(19)7-17(2,3)4;/h9,12-15,20-22H,5-8H2,1-4H3;1H/p+1/t9-,12-,13-,14-,15?;/m1./s1
InChIKeyCXKGVZQMFRVGTP-ABQMZMCKSA-O
MW385.87 g/mol
LogP-1.62
Rot. Bonds7

About [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride

[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride (PubChem CID 159491582) has the molecular formula C15H30ClN2O7+ and a molecular weight of 385.87 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride
PubChem CID159491582
Molecular FormulaC15H30ClN2O7+
Molecular Weight385.87 g/mol
Exact Mass385.17
IUPAC Name[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)C[N+](C)(C)C)[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C15H28N2O7.ClH/c1-5-6-10(18)16-12-14(21)13(20)9(24-15(12)22)8-23-11(19)7-17(2,3)4;/h9,12-15,20-22H,5-8H2,1-4H3;1H/p+1/t9-,12-,13-,14-,15?;/m1./s1
InChIKeyCXKGVZQMFRVGTP-ABQMZMCKSA-O
XLogP-1.62
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
CID 139295403
4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 139295352
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(2-methoxyethoxymethyl)oxan-3-yl]butanamide
CID 139295558
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 139295368
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 159537443
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate
CID 139295250
[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate
CID 139295340
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4-dihydroxy-6-methyloxan-2-yl]methyl cyclopropanecarboxylate
CID 139295247

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride (CID 159491582) is [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride is CCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)C[N+](C)(C)C)[C@@H](O)[C@@H]1O.Cl.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride?
The InChIKey is CXKGVZQMFRVGTP-ABQMZMCKSA-O. The full InChI is InChI=1S/C15H28N2O7.ClH/c1-5-6-10(18)16-12-14(21)13(20)9(24-15(12)22)8-23-11(19)7-17(2,3)4;/h9,12-15,20-22H,5-8H2,1-4H3;1H/p+1/t9-,12-,13-,14-,15?;/m1./s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride?
[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride has a molecular weight of 385.87 g/mol, XLogP of -1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride is sourced from PubChem (CID 159491582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).