[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate

C17H25NO8 — CID 163196890

IUPAC[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate
SMILESC#CCCC(=O)N[C@H]1C(OC(=O)CC)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC
InChIInChI=1S/C17H25NO8/c1-4-7-8-11(20)18-14-16(25-12(21)5-2)15(23)10(9-19)24-17(14)26-13(22)6-3/h1,10,14-17,19,23H,5-9H2,2-3H3,(H,18,20)/t10-,14-,15-,16-,17?/m1/s1
InChIKeySJLMCZQUONEFNV-XSDZPFEMSA-N
MW371.39 g/mol
LogP-0.76
Rot. Bonds8

About [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate

[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate (PubChem CID 163196890) has the molecular formula C17H25NO8 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate
PubChem CID163196890
Molecular FormulaC17H25NO8
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate
SMILESC#CCCC(=O)N[C@H]1C(OC(=O)CC)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC
InChIInChI=1S/C17H25NO8/c1-4-7-8-11(20)18-14-16(25-12(21)5-2)15(23)10(9-19)24-17(14)26-13(22)6-3/h1,10,14-17,19,23H,5-9H2,2-3H3,(H,18,20)/t10-,14-,15-,16-,17?/m1/s1
InChIKeySJLMCZQUONEFNV-XSDZPFEMSA-N
XLogP-0.76
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
CID 67370595
bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)
CID 159444654
tris([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)
CID 159990360
[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate
CID 70974433
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide
CID 91314025
[3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate
CID 134433927
N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide
CID 159135871
[6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride
CID 11071729
dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate
CID 14749420
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101412988
[(3R,4R,5S,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 138685166
[5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] propanoate
CID 177477701

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate?
The IUPAC name of [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate (CID 163196890) is [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate is C#CCCC(=O)N[C@H]1C(OC(=O)CC)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate?
The InChIKey is SJLMCZQUONEFNV-XSDZPFEMSA-N. The full InChI is InChI=1S/C17H25NO8/c1-4-7-8-11(20)18-14-16(25-12(21)5-2)15(23)10(9-19)24-17(14)26-13(22)6-3/h1,10,14-17,19,23H,5-9H2,2-3H3,(H,18,20)/t10-,14-,15-,16-,17?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate?
[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate has a molecular weight of 371.39 g/mol, XLogP of -0.76, 8 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-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate is sourced from PubChem (CID 163196890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).