2-diethoxyphosphoryl-5-(tritylamino)pentanoate

C28H33NO5P- — CID 22319433

IUPAC2-diethoxyphosphoryl-5-(tritylamino)pentanoate
SMILESCCOP(=O)(OCC)C(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C28H34NO5P/c1-3-33-35(32,34-4-2)26(27(30)31)21-14-22-29-28(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-20,26,29H,3-4,14,21-22H2,1-2H3,(H,30,31)/p-1
InChIKeyAQDYFXMAAKKBQC-UHFFFAOYSA-M
MW494.55 g/mol
LogP4.73
Rot. Bonds14

About 2-diethoxyphosphoryl-5-(tritylamino)pentanoate

2-diethoxyphosphoryl-5-(tritylamino)pentanoate (PubChem CID 22319433) has the molecular formula C28H33NO5P- and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-5-(tritylamino)pentanoate.

Molecular Properties

Compound Name2-diethoxyphosphoryl-5-(tritylamino)pentanoate
PubChem CID22319433
Molecular FormulaC28H33NO5P-
Molecular Weight494.55 g/mol
Exact Mass494.21
IUPAC Name2-diethoxyphosphoryl-5-(tritylamino)pentanoate
SMILESCCOP(=O)(OCC)C(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C28H34NO5P/c1-3-33-35(32,34-4-2)26(27(30)31)21-14-22-29-28(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-20,26,29H,3-4,14,21-22H2,1-2H3,(H,30,31)/p-1
InChIKeyAQDYFXMAAKKBQC-UHFFFAOYSA-M
XLogP4.73
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-diethoxyphosphoryl-5-(tritylamino)pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-5-(tritylamino)pentanoate?
The IUPAC name of 2-diethoxyphosphoryl-5-(tritylamino)pentanoate (CID 22319433) is 2-diethoxyphosphoryl-5-(tritylamino)pentanoate.
What is the SMILES notation for 2-diethoxyphosphoryl-5-(tritylamino)pentanoate?
The canonical SMILES for 2-diethoxyphosphoryl-5-(tritylamino)pentanoate is CCOP(=O)(OCC)C(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-].
What is the InChIKey of 2-diethoxyphosphoryl-5-(tritylamino)pentanoate?
The InChIKey is AQDYFXMAAKKBQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34NO5P/c1-3-33-35(32,34-4-2)26(27(30)31)21-14-22-29-28(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-20,26,29H,3-4,14,21-22H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 2-diethoxyphosphoryl-5-(tritylamino)pentanoate?
2-diethoxyphosphoryl-5-(tritylamino)pentanoate has a molecular weight of 494.55 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-5-(tritylamino)pentanoate is sourced from PubChem (CID 22319433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).