[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide

C31H39INO4P — CID 118276603

IUPAC[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)C[C@@H](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C31H38NO4P.HI/c1-30(2,3)35-28(33)22-24(32-29(34)36-31(4,5)6)23-37(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,24H,22-23H2,1-6H3;1H/t24-;/m0./s1
InChIKeyLNKKJCLKLUEGIZ-JIDHJSLPSA-N
MW647.53 g/mol
LogP2.61
Rot. Bonds8

About [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide

[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide (PubChem CID 118276603) has the molecular formula C31H39INO4P and a molecular weight of 647.53 g/mol. Its IUPAC name is [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide
PubChem CID118276603
Molecular FormulaC31H39INO4P
Molecular Weight647.53 g/mol
Exact Mass647.17
IUPAC Name[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)C[C@@H](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C31H38NO4P.HI/c1-30(2,3)35-28(33)22-24(32-29(34)36-31(4,5)6)23-37(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,24H,22-23H2,1-6H3;1H/t24-;/m0./s1
InChIKeyLNKKJCLKLUEGIZ-JIDHJSLPSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134864742
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
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate
CID 139092992
[3-Carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium
CID 89422753
Tris(4-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutyl]phosphanium
CID 117728846
2-[2-(2,2-Dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-triphenylphosphanium
CID 57811119
2-[2-(2,2-Dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium
CID 59817010
[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium
CID 71500994
6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
CID 71602227
[3-Carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide
CID 78088452
(3-((Tert-butoxycarbonyl)amino)propyl)triphenylphosphonium bromide
CID 86685025

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide?
The IUPAC name of [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide (CID 118276603) is [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide.
What is the SMILES notation for [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide?
The canonical SMILES for [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide is CC(C)(C)OC(=O)C[C@@H](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.[I-].
What is the InChIKey of [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide?
The InChIKey is LNKKJCLKLUEGIZ-JIDHJSLPSA-N. The full InChI is InChI=1S/C31H38NO4P.HI/c1-30(2,3)35-28(33)22-24(32-29(34)36-31(4,5)6)23-37(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h7-21,24H,22-23H2,1-6H3;1H/t24-;/m0./s1.
What are the key properties of [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide?
[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide has a molecular weight of 647.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide is sourced from PubChem (CID 118276603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).