[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate

C16H27NO8 — CID 67370595

IUPAC[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCC)[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO8/c1-4-6-11(20)24-15-13(17-9(3)19)16(25-12(21)7-5-2)23-10(8-18)14(15)22/h10,13-16,18,22H,4-8H2,1-3H3,(H,17,19)/t10-,13-,14-,15-,16-/m1/s1
InChIKeyRXXVRICQICDOMV-XZINFULNSA-N
MW361.39 g/mol
LogP-0.38
Rot. Bonds8

About [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate

[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate (PubChem CID 67370595) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
PubChem CID67370595
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCC)[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO8/c1-4-6-11(20)24-15-13(17-9(3)19)16(25-12(21)7-5-2)23-10(8-18)14(15)22/h10,13-16,18,22H,4-8H2,1-3H3,(H,17,19)/t10-,13-,14-,15-,16-/m1/s1
InChIKeyRXXVRICQICDOMV-XZINFULNSA-N
XLogP-0.38
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate with MolForge

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Related Compounds

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
[3-(hydroxymethyl)oxiran-2-yl] butanoate
CID 174810344
[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate
CID 58183812
[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-ynoylamino)-6-propanoyloxyoxan-4-yl] propanoate
CID 163196890
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxohexoxy)oxan-3-yl]acetamide
CID 158062121
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[2-ethyl-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 134482955

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate (CID 67370595) is [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate is CCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCC)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate?
The InChIKey is RXXVRICQICDOMV-XZINFULNSA-N. The full InChI is InChI=1S/C16H27NO8/c1-4-6-11(20)24-15-13(17-9(3)19)16(25-12(21)7-5-2)23-10(8-18)14(15)22/h10,13-16,18,22H,4-8H2,1-3H3,(H,17,19)/t10-,13-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate?
[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate has a molecular weight of 361.39 g/mol, XLogP of -0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate is sourced from PubChem (CID 67370595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).