[(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate

C34H59NO5 — CID 59055156

IUPAC[(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COCc1ccccc1)COC(=O)C[C@H](O)CCCCCCC
InChIInChI=1S/C34H59NO5/c1-3-5-7-9-10-11-12-13-14-16-21-25-33(37)35-31(28-39-27-30-22-18-17-19-23-30)29-40-34(38)26-32(36)24-20-15-8-6-4-2/h17-19,22-23,31-32,36H,3-16,20-21,24-29H2,1-2H3,(H,35,37)/t31-,32-/m1/s1
InChIKeyZHHXSPSIMIJPSR-ROJLCIKYSA-N
MW561.85 g/mol
LogP8.04
Rot. Bonds27

About [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate

[(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate (PubChem CID 59055156) has the molecular formula C34H59NO5 and a molecular weight of 561.85 g/mol. Its IUPAC name is [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate.

Molecular Properties

Compound Name[(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate
PubChem CID59055156
Molecular FormulaC34H59NO5
Molecular Weight561.85 g/mol
Exact Mass561.44
IUPAC Name[(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COCc1ccccc1)COC(=O)C[C@H](O)CCCCCCC
InChIInChI=1S/C34H59NO5/c1-3-5-7-9-10-11-12-13-14-16-21-25-33(37)35-31(28-39-27-30-22-18-17-19-23-30)29-40-34(38)26-32(36)24-20-15-8-6-4-2/h17-19,22-23,31-32,36H,3-16,20-21,24-29H2,1-2H3,(H,35,37)/t31-,32-/m1/s1
InChIKeyZHHXSPSIMIJPSR-ROJLCIKYSA-N
XLogP8.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.85
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 67677034
CID 67677034
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
benzyl 6-hydroxydecanoate
CID 154601453
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
N-(1-hydroxyoctan-2-yl)dodecanamide;oxido-oxo-(2-phenylmethoxyethoxy)phosphanium
CID 159166605
benzyl 2-hydroxydodecyl carbonate
CID 139815173

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate?
The IUPAC name of [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate (CID 59055156) is [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate.
What is the SMILES notation for [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate?
The canonical SMILES for [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate is CCCCCCCCCCCCCC(=O)N[C@H](COCc1ccccc1)COC(=O)C[C@H](O)CCCCCCC.
What is the InChIKey of [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate?
The InChIKey is ZHHXSPSIMIJPSR-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H59NO5/c1-3-5-7-9-10-11-12-13-14-16-21-25-33(37)35-31(28-39-27-30-22-18-17-19-23-30)29-40-34(38)26-32(36)24-20-15-8-6-4-2/h17-19,22-23,31-32,36H,3-16,20-21,24-29H2,1-2H3,(H,35,37)/t31-,32-/m1/s1.
What are the key properties of [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate?
[(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate has a molecular weight of 561.85 g/mol, XLogP of 8.04, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate is sourced from PubChem (CID 59055156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).