(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide

C13H27NO5 — CID 175982166

IUPAC(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
SMILESCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C13H27NO5/c1-2-3-4-5-6-7-8-14-13(19)12(18)11(17)10(16)9-15/h10-12,15-18H,2-9H2,1H3,(H,14,19)/t10-,11-,12+/m0/s1
InChIKeyCWGVJAUDXFRDIK-SDDRHHMPSA-N
MW277.36 g/mol
LogP-0.46
Rot. Bonds11

About (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide

(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide (PubChem CID 175982166) has the molecular formula C13H27NO5 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
PubChem CID175982166
Molecular FormulaC13H27NO5
Molecular Weight277.36 g/mol
Exact Mass277.19
IUPAC Name(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
SMILESCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C13H27NO5/c1-2-3-4-5-6-7-8-14-13(19)12(18)11(17)10(16)9-15/h10-12,15-18H,2-9H2,1H3,(H,14,19)/t10-,11-,12+/m0/s1
InChIKeyCWGVJAUDXFRDIK-SDDRHHMPSA-N
XLogP-0.46
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]tetradecanamide
CID 57405062
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]decanamide
CID 57405064
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 132569626
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
(2R,3R,4R)-N-ethyl-2,3,4,5-tetrahydroxypentanamide
CID 91224788
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
dodecyl-(2-hydroxyethyl)-methyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]azanium
CID 175685350

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide?
The IUPAC name of (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide (CID 175982166) is (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide.
What is the SMILES notation for (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide?
The canonical SMILES for (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide is CCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide?
The InChIKey is CWGVJAUDXFRDIK-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H27NO5/c1-2-3-4-5-6-7-8-14-13(19)12(18)11(17)10(16)9-15/h10-12,15-18H,2-9H2,1H3,(H,14,19)/t10-,11-,12+/m0/s1.
What are the key properties of (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide?
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide has a molecular weight of 277.36 g/mol, XLogP of -0.46, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide is sourced from PubChem (CID 175982166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).