[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium

C39H39NO4P+ — CID 58948112

IUPAC[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccc(-c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C39H38NO4P/c1-29(40-38(42)44-39(2,3)4)37(41)43-28-30-20-22-31(23-21-30)32-24-26-36(27-25-32)45(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-27,29H,28H2,1-4H3/p+1
InChIKeyBBNFWZSLNGGFSX-UHFFFAOYSA-O
MW616.72 g/mol
LogP6.93
Rot. Bonds9

About [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium

[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium (PubChem CID 58948112) has the molecular formula C39H39NO4P+ and a molecular weight of 616.72 g/mol. Its IUPAC name is [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium
PubChem CID58948112
Molecular FormulaC39H39NO4P+
Molecular Weight616.72 g/mol
Exact Mass616.26
IUPAC Name[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccc(-c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C39H38NO4P/c1-29(40-38(42)44-39(2,3)4)37(41)43-28-30-20-22-31(23-21-30)32-24-26-36(27-25-32)45(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-27,29H,28H2,1-4H3/p+1
InChIKeyBBNFWZSLNGGFSX-UHFFFAOYSA-O
XLogP6.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-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

methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole
CID 142912870
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium?
The IUPAC name of [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium (CID 58948112) is [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium.
What is the SMILES notation for [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium?
The canonical SMILES for [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium is CC(NC(=O)OC(C)(C)C)C(=O)OCc1ccc(-c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium?
The InChIKey is BBNFWZSLNGGFSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H38NO4P/c1-29(40-38(42)44-39(2,3)4)37(41)43-28-30-20-22-31(23-21-30)32-24-26-36(27-25-32)45(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-27,29H,28H2,1-4H3/p+1.
What are the key properties of [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium?
[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium has a molecular weight of 616.72 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium is sourced from PubChem (CID 58948112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).