[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate

C10H17NO5 — CID 131863910

IUPAC[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
SMILESCC(=O)N[C@@H](CC=O)[C@@H](OC(C)=O)[C@H](C)O
InChIInChI=1S/C10H17NO5/c1-6(13)10(16-8(3)15)9(4-5-12)11-7(2)14/h5-6,9-10,13H,4H2,1-3H3,(H,11,14)/t6-,9-,10-/m0/s1
InChIKeySAQRAPFGWCEJGL-JUWDTYFHSA-N
MW231.25 g/mol
LogP-0.61
Rot. Bonds6

About [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate

[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate (PubChem CID 131863910) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
PubChem CID131863910
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
SMILESCC(=O)N[C@@H](CC=O)[C@@H](OC(C)=O)[C@H](C)O
InChIInChI=1S/C10H17NO5/c1-6(13)10(16-8(3)15)9(4-5-12)11-7(2)14/h5-6,9-10,13H,4H2,1-3H3,(H,11,14)/t6-,9-,10-/m0/s1
InChIKeySAQRAPFGWCEJGL-JUWDTYFHSA-N
XLogP-0.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate
CID 101228585
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
(2-acetamido-3,4,5-triacetyloxyhexyl) acetate
CID 558695
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
CID 90479355
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate
CID 101222451
[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate
CID 91474888
N-[(2S,3S,4S)-1-acetamido-2,3,4-trihydroxypentyl]acetamide
CID 131852383

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate (CID 131863910) is [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate is CC(=O)N[C@@H](CC=O)[C@@H](OC(C)=O)[C@H](C)O.
What is the InChIKey of [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate?
The InChIKey is SAQRAPFGWCEJGL-JUWDTYFHSA-N. The full InChI is InChI=1S/C10H17NO5/c1-6(13)10(16-8(3)15)9(4-5-12)11-7(2)14/h5-6,9-10,13H,4H2,1-3H3,(H,11,14)/t6-,9-,10-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate?
[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate has a molecular weight of 231.25 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate is sourced from PubChem (CID 131863910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).