N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide

C25H44NO4PS — CID 19737346

IUPACN-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)NC(=O)CCCCCCCCCCSCC
InChIInChI=1S/C25H44NO4PS/c1-4-29-31(28,30-5-2)25(22-23-18-14-13-15-19-23)26-24(27)20-16-11-9-7-8-10-12-17-21-32-6-3/h13-15,18-19,25H,4-12,16-17,20-22H2,1-3H3,(H,26,27)
InChIKeyYOOCTPRKUMPZNE-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.20
Rot. Bonds20

About N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide

N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide (PubChem CID 19737346) has the molecular formula C25H44NO4PS and a molecular weight of 485.67 g/mol. Its IUPAC name is N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide.

Molecular Properties

Compound NameN-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide
PubChem CID19737346
Molecular FormulaC25H44NO4PS
Molecular Weight485.67 g/mol
Exact Mass485.27
IUPAC NameN-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)NC(=O)CCCCCCCCCCSCC
InChIInChI=1S/C25H44NO4PS/c1-4-29-31(28,30-5-2)25(22-23-18-14-13-15-19-23)26-24(27)20-16-11-9-7-8-10-12-17-21-32-6-3/h13-15,18-19,25H,4-12,16-17,20-22H2,1-3H3,(H,26,27)
InChIKeyYOOCTPRKUMPZNE-UHFFFAOYSA-N
XLogP7.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
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N-[(1R)-1-di(propan-2-yloxy)phosphoryl-2-phenylethyl]-2-phenylacetamide
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N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
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N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
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(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395

Frequently Asked Questions

What is the IUPAC name of N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide?
The IUPAC name of N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide (CID 19737346) is N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide.
What is the SMILES notation for N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide?
The canonical SMILES for N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide is CCOP(=O)(OCC)C(Cc1ccccc1)NC(=O)CCCCCCCCCCSCC.
What is the InChIKey of N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide?
The InChIKey is YOOCTPRKUMPZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44NO4PS/c1-4-29-31(28,30-5-2)25(22-23-18-14-13-15-19-23)26-24(27)20-16-11-9-7-8-10-12-17-21-32-6-3/h13-15,18-19,25H,4-12,16-17,20-22H2,1-3H3,(H,26,27).
What are the key properties of N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide?
N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide has a molecular weight of 485.67 g/mol, XLogP of 7.20, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-diethoxyphosphoryl-2-phenylethyl)-11-ethylsulfanylundecanamide is sourced from PubChem (CID 19737346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).