2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid

C8H17NO7 — CID 87421563

IUPAC2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
SMILESCC(N)OC(C(=O)O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H17NO7/c1-3(9)16-7(8(14)15)6(13)5(12)4(11)2-10/h3-7,10-13H,2,9H2,1H3,(H,14,15)
InChIKeyHMJPIYGCXVCLTK-UHFFFAOYSA-N
MW239.22 g/mol
LogP-3.16
Rot. Bonds7

About 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid

2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid (PubChem CID 87421563) has the molecular formula C8H17NO7 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
PubChem CID87421563
Molecular FormulaC8H17NO7
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
SMILESCC(N)OC(C(=O)O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H17NO7/c1-3(9)16-7(8(14)15)6(13)5(12)4(11)2-10/h3-7,10-13H,2,9H2,1H3,(H,14,15)
InChIKeyHMJPIYGCXVCLTK-UHFFFAOYSA-N
XLogP-3.16
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.22
LogP ≤ 5-3.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
(2R,3S,4S,5R)-2-(2-aminobutanoyloxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87662117
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
2-amino-3-hydroxybutanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174656695
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 86617048
3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid
CID 122551455
(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid
CID 125115519
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid
CID 87562113
2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid
CID 18641746
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623
(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 91005369

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid?
The IUPAC name of 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid (CID 87421563) is 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid.
What is the SMILES notation for 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid?
The canonical SMILES for 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid is CC(N)OC(C(=O)O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid?
The InChIKey is HMJPIYGCXVCLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO7/c1-3(9)16-7(8(14)15)6(13)5(12)4(11)2-10/h3-7,10-13H,2,9H2,1H3,(H,14,15).
What are the key properties of 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid?
2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid has a molecular weight of 239.22 g/mol, XLogP of -3.16, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid is sourced from PubChem (CID 87421563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).