[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid

C25H26NO6P — CID 23187092

IUPAC[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
SMILESCOC(=O)C(CC(=O)CP(=O)(O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26NO6P/c1-32-24(28)23(17-22(27)18-33(29,30)31)26-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,23,26H,17-18H2,1H3,(H2,29,30,31)
InChIKeyUHWGJZCBDJVMDS-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.25
Rot. Bonds10

About [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid

[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid (PubChem CID 23187092) has the molecular formula C25H26NO6P and a molecular weight of 467.46 g/mol. Its IUPAC name is [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid.

Molecular Properties

Compound Name[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
PubChem CID23187092
Molecular FormulaC25H26NO6P
Molecular Weight467.46 g/mol
Exact Mass467.15
IUPAC Name[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
SMILESCOC(=O)C(CC(=O)CP(=O)(O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26NO6P/c1-32-24(28)23(17-22(27)18-33(29,30)31)26-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,23,26H,17-18H2,1H3,(H2,29,30,31)
InChIKeyUHWGJZCBDJVMDS-UHFFFAOYSA-N
XLogP3.25
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
1-(tritylamino)ethylphosphonic acid
CID 150279074
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
CID 66995569
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate
CID 140533275
[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid
CID 70082757
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
(1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid
CID 57196797
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate
CID 153494053

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid?
The IUPAC name of [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid (CID 23187092) is [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid.
What is the SMILES notation for [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid?
The canonical SMILES for [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid is COC(=O)C(CC(=O)CP(=O)(O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid?
The InChIKey is UHWGJZCBDJVMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO6P/c1-32-24(28)23(17-22(27)18-33(29,30)31)26-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,23,26H,17-18H2,1H3,(H2,29,30,31).
What are the key properties of [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid?
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid has a molecular weight of 467.46 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid is sourced from PubChem (CID 23187092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).