[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate

C38H67NO5 — CID 22053231

IUPAC[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CO)COCc1ccccc1
InChIInChI=1S/C38H67NO5/c1-3-5-7-9-11-13-14-16-18-20-25-29-38(42)44-36(28-24-19-17-15-12-10-8-6-4-2)30-37(41)39-35(31-40)33-43-32-34-26-22-21-23-27-34/h21-23,26-27,35-36,40H,3-20,24-25,28-33H2,1-2H3,(H,39,41)
InChIKeyOHIDEMLFGYZADZ-UHFFFAOYSA-N
MW617.96 g/mol
LogP9.60
Rot. Bonds31

About [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate

[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 22053231) has the molecular formula C38H67NO5 and a molecular weight of 617.96 g/mol. Its IUPAC name is [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID22053231
Molecular FormulaC38H67NO5
Molecular Weight617.96 g/mol
Exact Mass617.50
IUPAC Name[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CO)COCc1ccccc1
InChIInChI=1S/C38H67NO5/c1-3-5-7-9-11-13-14-16-18-20-25-29-38(42)44-36(28-24-19-17-15-12-10-8-6-4-2)30-37(41)39-35(31-40)33-43-32-34-26-22-21-23-27-34/h21-23,26-27,35-36,40H,3-20,24-25,28-33H2,1-2H3,(H,39,41)
InChIKeyOHIDEMLFGYZADZ-UHFFFAOYSA-N
XLogP9.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.96
LogP ≤ 59.60
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

[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
CID 67677034
CID 67677034
[(2R)-3-phenylmethoxy-2-(tetradecanoylamino)propyl] (3R)-3-hydroxydecanoate
CID 59055156
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
CID 139697909
dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
CID 88670315
[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
CID 164508943
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
CID 164504327
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
CID 164504297
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561
[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 173279708
[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 57001271

Frequently Asked Questions

What is the IUPAC name of [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate (CID 22053231) is [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CO)COCc1ccccc1.
What is the InChIKey of [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is OHIDEMLFGYZADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67NO5/c1-3-5-7-9-11-13-14-16-18-20-25-29-38(42)44-36(28-24-19-17-15-12-10-8-6-4-2)30-37(41)39-35(31-40)33-43-32-34-26-22-21-23-27-34/h21-23,26-27,35-36,40H,3-20,24-25,28-33H2,1-2H3,(H,39,41).
What are the key properties of [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate?
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 617.96 g/mol, XLogP of 9.60, 31 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 22053231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).