3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid

C9H19NO8 — CID 21427717

IUPAC3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
SMILESO=C(O)C(CO)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C9H19NO8/c11-2-4(9(17)18)10-1-5(13)7(15)8(16)6(14)3-12/h4-8,10-16H,1-3H2,(H,17,18)
InChIKeyWVQBAOSIBJXODH-UHFFFAOYSA-N
MW269.25 g/mol
LogP-4.54
Rot. Bonds9

About 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid

3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid (PubChem CID 21427717) has the molecular formula C9H19NO8 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
PubChem CID21427717
Molecular FormulaC9H19NO8
Molecular Weight269.25 g/mol
Exact Mass269.11
IUPAC Name3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
SMILESO=C(O)C(CO)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C9H19NO8/c11-2-4(9(17)18)10-1-5(13)7(15)8(16)6(14)3-12/h4-8,10-16H,1-3H2,(H,17,18)
InChIKeyWVQBAOSIBJXODH-UHFFFAOYSA-N
XLogP-4.54
TPSA170.71 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.25
LogP ≤ 5-4.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid
CID 102123543
(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
CID 102123541
(2S)-2-(2,3,4,5-tetrahydroxypentylamino)pentanedioic acid
CID 54012869
(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
CID 141052833
3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492
(2S)-2-(ethylamino)-3-hydroxypropanoic acid
CID 12003152
2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid
CID 162349225
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid?
The IUPAC name of 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid (CID 21427717) is 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid is O=C(O)C(CO)NCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid?
The InChIKey is WVQBAOSIBJXODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO8/c11-2-4(9(17)18)10-1-5(13)7(15)8(16)6(14)3-12/h4-8,10-16H,1-3H2,(H,17,18).
What are the key properties of 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid?
3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid has a molecular weight of 269.25 g/mol, XLogP of -4.54, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid is sourced from PubChem (CID 21427717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).