[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate

C18H32N2O8 — CID 139295250

IUPAC[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCCN)[C@@H](OC(=O)CCC)[C@@H]1O
InChIInChI=1S/C18H32N2O8/c1-3-6-12(21)20-15-16(24)17(28-14(23)7-4-2)11(27-18(15)25)10-26-13(22)8-5-9-19/h11,15-18,24-25H,3-10,19H2,1-2H3,(H,20,21)/t11-,15-,16-,17-,18?/m1/s1
InChIKeyUTBBGFKJFAKOTQ-DUBCCEPISA-N
MW404.46 g/mol
LogP-0.66
Rot. Bonds11

About [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate

[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate (PubChem CID 139295250) has the molecular formula C18H32N2O8 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate
PubChem CID139295250
Molecular FormulaC18H32N2O8
Molecular Weight404.46 g/mol
Exact Mass404.22
IUPAC Name[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCCN)[C@@H](OC(=O)CCC)[C@@H]1O
InChIInChI=1S/C18H32N2O8/c1-3-6-12(21)20-15-16(24)17(28-14(23)7-4-2)11(27-18(15)25)10-26-13(22)8-5-9-19/h11,15-18,24-25H,3-10,19H2,1-2H3,(H,20,21)/t11-,15-,16-,17-,18?/m1/s1
InChIKeyUTBBGFKJFAKOTQ-DUBCCEPISA-N
XLogP-0.66
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
CID 139295403
[(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 138685206
[(2R,3S,4R,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate
CID 139295340
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 139295352
[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 139295368
[2-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;hydrochloride
CID 159491582
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
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
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate (CID 139295250) is [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate is CCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCCN)[C@@H](OC(=O)CCC)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate?
The InChIKey is UTBBGFKJFAKOTQ-DUBCCEPISA-N. The full InChI is InChI=1S/C18H32N2O8/c1-3-6-12(21)20-15-16(24)17(28-14(23)7-4-2)11(27-18(15)25)10-26-13(22)8-5-9-19/h11,15-18,24-25H,3-10,19H2,1-2H3,(H,20,21)/t11-,15-,16-,17-,18?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate?
[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate has a molecular weight of 404.46 g/mol, XLogP of -0.66, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate is sourced from PubChem (CID 139295250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).