5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid

C24H34NO5P — CID 19699935

IUPAC5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid
SMILESCCOP(=O)(OCC)C(CCCN(C)Cc1cccc(Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C24H34NO5P/c1-4-29-31(28,30-5-2)23(24(26)27)15-10-16-25(3)19-22-14-9-13-21(18-22)17-20-11-7-6-8-12-20/h6-9,11-14,18,23H,4-5,10,15-17,19H2,1-3H3,(H,26,27)
InChIKeyRXMYKIVTMOLNAV-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.21
Rot. Bonds14

About 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid

5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid (PubChem CID 19699935) has the molecular formula C24H34NO5P and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid.

Molecular Properties

Compound Name5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid
PubChem CID19699935
Molecular FormulaC24H34NO5P
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid
SMILESCCOP(=O)(OCC)C(CCCN(C)Cc1cccc(Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C24H34NO5P/c1-4-29-31(28,30-5-2)23(24(26)27)15-10-16-25(3)19-22-14-9-13-21(18-22)17-20-11-7-6-8-12-20/h6-9,11-14,18,23H,4-5,10,15-17,19H2,1-3H3,(H,26,27)
InChIKeyRXMYKIVTMOLNAV-UHFFFAOYSA-N
XLogP5.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid?
The IUPAC name of 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid (CID 19699935) is 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid.
What is the SMILES notation for 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid?
The canonical SMILES for 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid is CCOP(=O)(OCC)C(CCCN(C)Cc1cccc(Cc2ccccc2)c1)C(=O)O.
What is the InChIKey of 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid?
The InChIKey is RXMYKIVTMOLNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO5P/c1-4-29-31(28,30-5-2)23(24(26)27)15-10-16-25(3)19-22-14-9-13-21(18-22)17-20-11-7-6-8-12-20/h6-9,11-14,18,23H,4-5,10,15-17,19H2,1-3H3,(H,26,27).
What are the key properties of 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid?
5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoic acid is sourced from PubChem (CID 19699935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).