(2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid

C22H43NO8 — CID 138523394

IUPAC(2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid
SMILESCCCCCCCCCCCCCCCCNO[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C22H43NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-20(22(29)30)18(25)17(24)19(26)21(27)28/h17-20,23-26H,2-16H2,1H3,(H,27,28)(H,29,30)/t17-,18-,19-,20+/m0/s1
InChIKeyITRARGGKGZYQGU-LWYYNNOASA-N
MW449.59 g/mol
LogP2.61
Rot. Bonds22

About (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid

(2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid (PubChem CID 138523394) has the molecular formula C22H43NO8 and a molecular weight of 449.59 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid
PubChem CID138523394
Molecular FormulaC22H43NO8
Molecular Weight449.59 g/mol
Exact Mass449.30
IUPAC Name(2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid
SMILESCCCCCCCCCCCCCCCCNO[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C22H43NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-20(22(29)30)18(25)17(24)19(26)21(27)28/h17-20,23-26H,2-16H2,1H3,(H,27,28)(H,29,30)/t17-,18-,19-,20+/m0/s1
InChIKeyITRARGGKGZYQGU-LWYYNNOASA-N
XLogP2.61
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid
CID 138523400
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
carbonic acid;N-hexylhexan-1-amine
CID 174995198
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 138523327
(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid
CID 142553475
[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate
CID 141268491
(2S)-2-aminopropanoic acid;N-octylformamide
CID 87695548
2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
CID 139301473
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid?
The IUPAC name of (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid (CID 138523394) is (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid.
What is the SMILES notation for (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid?
The canonical SMILES for (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid is CCCCCCCCCCCCCCCCNO[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid?
The InChIKey is ITRARGGKGZYQGU-LWYYNNOASA-N. The full InChI is InChI=1S/C22H43NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-20(22(29)30)18(25)17(24)19(26)21(27)28/h17-20,23-26H,2-16H2,1H3,(H,27,28)(H,29,30)/t17-,18-,19-,20+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid?
(2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid has a molecular weight of 449.59 g/mol, XLogP of 2.61, 22 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid is sourced from PubChem (CID 138523394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).