4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

C14H23NO9 — CID 139295352

IUPAC4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H23NO9/c1-2-3-8(16)15-11-13(21)12(20)7(24-14(11)22)6-23-10(19)5-4-9(17)18/h7,11-14,20-22H,2-6H2,1H3,(H,15,16)(H,17,18)/t7-,11-,12-,13-,14?/m1/s1
InChIKeyGFQOXBCZXJBSAE-LZXMZVSGSA-N
MW349.34 g/mol
LogP-1.88
Rot. Bonds8

About 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 139295352) has the molecular formula C14H23NO9 and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID139295352
Molecular FormulaC14H23NO9
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H23NO9/c1-2-3-8(16)15-11-13(21)12(20)7(24-14(11)22)6-23-10(19)5-4-9(17)18/h7,11-14,20-22H,2-6H2,1H3,(H,15,16)(H,17,18)/t7-,11-,12-,13-,14?/m1/s1
InChIKeyGFQOXBCZXJBSAE-LZXMZVSGSA-N
XLogP-1.88
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
CID 139295403
[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
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
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
[(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,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)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 138685206

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (CID 139295352) is 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is CCCC(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is GFQOXBCZXJBSAE-LZXMZVSGSA-N. The full InChI is InChI=1S/C14H23NO9/c1-2-3-8(16)15-11-13(21)12(20)7(24-14(11)22)6-23-10(19)5-4-9(17)18/h7,11-14,20-22H,2-6H2,1H3,(H,15,16)(H,17,18)/t7-,11-,12-,13-,14?/m1/s1.
What are the key properties of 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 349.34 g/mol, XLogP of -1.88, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 139295352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).