(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide

C23H47NO5 — CID 142703860

IUPAC(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO)C(=O)NOC(C)(C)C
InChIInChI=1S/C23H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)21(27)19(18-25)22(28)24-29-23(2,3)4/h19-21,25-27H,5-18H2,1-4H3,(H,24,28)/t19-,20-,21-/m0/s1
InChIKeyGGFBBGGUCWIKCE-ACRUOGEOSA-N
MW417.63 g/mol
LogP4.25
Rot. Bonds18

About (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide

(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide (PubChem CID 142703860) has the molecular formula C23H47NO5 and a molecular weight of 417.63 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide
PubChem CID142703860
Molecular FormulaC23H47NO5
Molecular Weight417.63 g/mol
Exact Mass417.35
IUPAC Name(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO)C(=O)NOC(C)(C)C
InChIInChI=1S/C23H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)21(27)19(18-25)22(28)24-29-23(2,3)4/h19-21,25-27H,5-18H2,1-4H3,(H,24,28)/t19-,20-,21-/m0/s1
InChIKeyGGFBBGGUCWIKCE-ACRUOGEOSA-N
XLogP4.25
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide
CID 142703859
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate
CID 162354268
acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate
CID 139994864
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate
CID 140566999
(2S,3S)-decane-1,2,3-triol
CID 12619492
(2R,3R)-undecane-1,2,3-triol
CID 15641124
2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetratriacontanamide
CID 138228294
(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide
CID 172866804
2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)tetradecanamide
CID 138161048

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide?
The IUPAC name of (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide (CID 142703860) is (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide.
What is the SMILES notation for (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide?
The canonical SMILES for (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide is CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO)C(=O)NOC(C)(C)C.
What is the InChIKey of (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide?
The InChIKey is GGFBBGGUCWIKCE-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)21(27)19(18-25)22(28)24-29-23(2,3)4/h19-21,25-27H,5-18H2,1-4H3,(H,24,28)/t19-,20-,21-/m0/s1.
What are the key properties of (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide?
(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide has a molecular weight of 417.63 g/mol, XLogP of 4.25, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide is sourced from PubChem (CID 142703860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).