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

C18H31NO8 — CID 138685206

IUPAC[(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1O
InChIInChI=1S/C18H31NO8/c1-4-7-12(20)19-15-16(23)17(27-14(22)9-6-3)11(26-18(15)24)10-25-13(21)8-5-2/h11,15-18,23-24H,4-10H2,1-3H3,(H,19,20)/t11-,15-,16-,17-,18?/m1/s1/i1D3,4D2,7D2
InChIKeyDPTRRRAHMDYFGS-LQVRUQDWSA-N
MW396.49 g/mol
LogP0.40
Rot. Bonds11

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

[(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate (PubChem CID 138685206) has the molecular formula C18H31NO8 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate
PubChem CID138685206
Molecular FormulaC18H31NO8
Molecular Weight396.49 g/mol
Exact Mass396.25
IUPAC Name[(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1O
InChIInChI=1S/C18H31NO8/c1-4-7-12(20)19-15-16(23)17(27-14(22)9-6-3)11(26-18(15)24)10-25-13(21)8-5-2/h11,15-18,23-24H,4-10H2,1-3H3,(H,19,20)/t11-,15-,16-,17-,18?/m1/s1/i1D3,4D2,7D2
InChIKeyDPTRRRAHMDYFGS-LQVRUQDWSA-N
XLogP0.40
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate 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
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
CID 139295403
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
[(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
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045
[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
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
CID 102355622
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate (CID 138685206) is [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N[C@H]1C(O)O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate?
The InChIKey is DPTRRRAHMDYFGS-LQVRUQDWSA-N. The full InChI is InChI=1S/C18H31NO8/c1-4-7-12(20)19-15-16(23)17(27-14(22)9-6-3)11(26-18(15)24)10-25-13(21)8-5-2/h11,15-18,23-24H,4-10H2,1-3H3,(H,19,20)/t11-,15-,16-,17-,18?/m1/s1/i1D3,4D2,7D2.
What are the key properties of [(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate?
[(2R,3S,4R,5R)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate has a molecular weight of 396.49 g/mol, XLogP of 0.40, 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)-3-butanoyloxy-5-(2,2,3,3,4,4,4-heptadeuteriobutanoylamino)-4,6-dihydroxyoxan-2-yl]methyl butanoate is sourced from PubChem (CID 138685206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).