2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid

C15H29NO7 — CID 138523374

IUPAC2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
SMILESCCCCCCCCCNC(=O)C(O)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H29NO7/c1-2-3-4-5-6-7-8-9-16-14(21)12(19)10(17)11(18)13(20)15(22)23/h10-13,17-20H,2-9H2,1H3,(H,16,21)(H,22,23)
InChIKeyPMTJRHKIZIXTQM-UHFFFAOYSA-N
MW335.40 g/mol
LogP-0.62
Rot. Bonds13

About 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid

2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid (PubChem CID 138523374) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
PubChem CID138523374
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
SMILESCCCCCCCCCNC(=O)C(O)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H29NO7/c1-2-3-4-5-6-7-8-9-16-14(21)12(19)10(17)11(18)13(20)15(22)23/h10-13,17-20H,2-9H2,1H3,(H,16,21)(H,22,23)
InChIKeyPMTJRHKIZIXTQM-UHFFFAOYSA-N
XLogP-0.62
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 10564681
pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate
CID 142553465
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
CID 141156692
(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid
CID 138523400
(2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid
CID 138523394
(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221641
(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 138523327
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid?
The IUPAC name of 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid (CID 138523374) is 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid?
The canonical SMILES for 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid is CCCCCCCCCNC(=O)C(O)C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid?
The InChIKey is PMTJRHKIZIXTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO7/c1-2-3-4-5-6-7-8-9-16-14(21)12(19)10(17)11(18)13(20)15(22)23/h10-13,17-20H,2-9H2,1H3,(H,16,21)(H,22,23).
What are the key properties of 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid?
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid has a molecular weight of 335.40 g/mol, XLogP of -0.62, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid is sourced from PubChem (CID 138523374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).