[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate

C14H25NO7 — CID 139295403

IUPAC[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO7/c1-3-5-9(16)15-11-13(19)12(18)8(22-14(11)20)7-21-10(17)6-4-2/h8,11-14,18-20H,3-7H2,1-2H3,(H,15,16)/t8-,11-,12-,13-,14?/m1/s1
InChIKeySCZUVKPDFRKRNK-RGCGOGFISA-N
MW319.35 g/mol
LogP-0.95
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate

[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate (PubChem CID 139295403) has the molecular formula C14H25NO7 and a molecular weight of 319.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
PubChem CID139295403
Molecular FormulaC14H25NO7
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO7/c1-3-5-9(16)15-11-13(19)12(18)8(22-14(11)20)7-21-10(17)6-4-2/h8,11-14,18-20H,3-7H2,1-2H3,(H,15,16)/t8-,11-,12-,13-,14?/m1/s1
InChIKeySCZUVKPDFRKRNK-RGCGOGFISA-N
XLogP-0.95
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate with MolForge

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Related Compounds

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
[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 139295368
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(2-methoxyethoxymethyl)oxan-3-yl]butanamide
CID 139295558
[(2R,3S,4R,5R)-5-(butanoylamino)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl 4-aminobutanoate
CID 139295250
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
[(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,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,5R)-5-(butanoylamino)-3-(cyclohexylcarbamoyloxy)-4,6-dihydroxyoxan-2-yl]methyl 4-(cyclohexylamino)-4-oxobutanoate
CID 139295340

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate (CID 139295403) is [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate is CCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate?
The InChIKey is SCZUVKPDFRKRNK-RGCGOGFISA-N. The full InChI is InChI=1S/C14H25NO7/c1-3-5-9(16)15-11-13(19)12(18)8(22-14(11)20)7-21-10(17)6-4-2/h8,11-14,18-20H,3-7H2,1-2H3,(H,15,16)/t8-,11-,12-,13-,14?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate?
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate has a molecular weight of 319.35 g/mol, XLogP of -0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate is sourced from PubChem (CID 139295403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).