ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate

C30H38NO5P — CID 20872865

IUPACethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate
SMILESCCOC(=O)C(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C30H38NO5P/c1-4-34-29(32)28(37(33,35-5-2)36-6-3)23-16-24-31-30(25-17-10-7-11-18-25,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h7-15,17-22,28,31H,4-6,16,23-24H2,1-3H3
InChIKeyVCVCPNUDDWDCSE-UHFFFAOYSA-N
MW523.61 g/mol
LogP6.55
Rot. Bonds15

About ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate

ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate (PubChem CID 20872865) has the molecular formula C30H38NO5P and a molecular weight of 523.61 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate
PubChem CID20872865
Molecular FormulaC30H38NO5P
Molecular Weight523.61 g/mol
Exact Mass523.25
IUPAC Nameethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate
SMILESCCOC(=O)C(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C30H38NO5P/c1-4-34-29(32)28(37(33,35-5-2)36-6-3)23-16-24-31-30(25-17-10-7-11-18-25,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h7-15,17-22,28,31H,4-6,16,23-24H2,1-3H3
InChIKeyVCVCPNUDDWDCSE-UHFFFAOYSA-N
XLogP6.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.55
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate (CID 20872865) is ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate is CCOC(=O)C(CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate?
The InChIKey is VCVCPNUDDWDCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38NO5P/c1-4-34-29(32)28(37(33,35-5-2)36-6-3)23-16-24-31-30(25-17-10-7-11-18-25,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h7-15,17-22,28,31H,4-6,16,23-24H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate?
ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate has a molecular weight of 523.61 g/mol, XLogP of 6.55, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-5-(tritylamino)pentanoate is sourced from PubChem (CID 20872865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).