2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate

C8H17NO7 — CID 87421564

IUPAC2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
SMILESNCCOC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H17NO7/c9-1-2-16-8(15)7(14)6(13)5(12)4(11)3-10/h4-7,10-14H,1-3,9H2
InChIKeyBEFIYDGFHVSQJB-UHFFFAOYSA-N
MW239.22 g/mol
LogP-4.08
Rot. Bonds7

About 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate

2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 87421564) has the molecular formula C8H17NO7 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
PubChem CID87421564
Molecular FormulaC8H17NO7
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
SMILESNCCOC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H17NO7/c9-1-2-16-8(15)7(14)6(13)5(12)4(11)3-10/h4-7,10-14H,1-3,9H2
InChIKeyBEFIYDGFHVSQJB-UHFFFAOYSA-N
XLogP-4.08
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.22
LogP ≤ 5-4.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898583
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 139960257
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
CID 57190558
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174384269

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate (CID 87421564) is 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate is NCCOC(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is BEFIYDGFHVSQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO7/c9-1-2-16-8(15)7(14)6(13)5(12)4(11)3-10/h4-7,10-14H,1-3,9H2.
What are the key properties of 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate?
2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 239.22 g/mol, XLogP of -4.08, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 87421564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).