tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate

C28H49NO4 — CID 21193346

IUPACtert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccccc1CC(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-32-26-20-17-16-19-24(26)22-25(23-30)29-27(31)33-28(2,3)4/h16-17,19-20,25,30H,5-15,18,21-23H2,1-4H3,(H,29,31)
InChIKeyUPWKFGPOSLHVJM-UHFFFAOYSA-N
MW463.70 g/mol
LogP7.19
Rot. Bonds18

About tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate (PubChem CID 21193346) has the molecular formula C28H49NO4 and a molecular weight of 463.70 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate
PubChem CID21193346
Molecular FormulaC28H49NO4
Molecular Weight463.70 g/mol
Exact Mass463.37
IUPAC Nametert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCOc1ccccc1CC(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-32-26-20-17-16-19-24(26)22-25(23-30)29-27(31)33-28(2,3)4/h16-17,19-20,25,30H,5-15,18,21-23H2,1-4H3,(H,29,31)
InChIKeyUPWKFGPOSLHVJM-UHFFFAOYSA-N
XLogP7.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
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icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
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tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
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tert-butyl N-(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)carbamate;ethoxymethoxyethane
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3-[2-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate
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tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
CID 140937790
tert-butyl N-[(2R)-3-[2-(2-hydroxyethoxy)phenyl]-2-methoxypropyl]carbamate
CID 58242020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate (CID 21193346) is tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate is CCCCCCCCCCCCCCOc1ccccc1CC(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate?
The InChIKey is UPWKFGPOSLHVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-32-26-20-17-16-19-24(26)22-25(23-30)29-27(31)33-28(2,3)4/h16-17,19-20,25,30H,5-15,18,21-23H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate has a molecular weight of 463.70 g/mol, XLogP of 7.19, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 21193346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).