3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium

C29H35NO4P+ — CID 166771667

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34NO4P/c1-29(2,3)34-28(32)30-21-20-27(31)33-22-13-23-35(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19H,13,20-23H2,1-3H3/p+1
InChIKeyVONMREZJRVADDX-UHFFFAOYSA-O
MW492.58 g/mol
LogP4.83
Rot. Bonds10

About 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium (PubChem CID 166771667) has the molecular formula C29H35NO4P+ and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium
PubChem CID166771667
Molecular FormulaC29H35NO4P+
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34NO4P/c1-29(2,3)34-28(32)30-21-20-27(31)33-22-13-23-35(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19H,13,20-23H2,1-3H3/p+1
InChIKeyVONMREZJRVADDX-UHFFFAOYSA-O
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[(triphenyl-lambda5-phosphanylidene)amino]prop-2-enoate
CID 101896739
Ethyl 2-[2-[chloro(triphenyl)-lambda5-phosphanyl]ethoxycarbonylamino]acetate
CID 134976907
ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 135064339
ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)pentanoate
CID 135064741
t-Butyl {3-[(triphenylphosphoranylidene)amino]-propyl}carbamate
CID 169502567
2-[(2-Ethoxy-2-oxoethyl)carbamoyloxy]ethyl-triphenylphosphanium chloride
CID 176444407
[3-Fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]-triphenylphosphanium
CID 175001461
2-[2-(2,2-Dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-triphenylphosphanium
CID 57811119
2-[2-(2,2-Dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium
CID 59817010
6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
CID 71602227
(3-((Tert-butoxycarbonyl)amino)propyl)triphenylphosphonium bromide
CID 86685025
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium
CID 86685026

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium (CID 166771667) is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium is CC(C)(C)OC(=O)NCCC(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium?
The InChIKey is VONMREZJRVADDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34NO4P/c1-29(2,3)34-28(32)30-21-20-27(31)33-22-13-23-35(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19H,13,20-23H2,1-3H3/p+1.
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium?
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium has a molecular weight of 492.58 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium is sourced from PubChem (CID 166771667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).