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

C20H26NO5P — CID 67798696

IUPAC5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid
SMILESCN(CCCC(C(=O)O)P(=O)(O)O)Cc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C20H26NO5P/c1-21(12-6-11-19(20(22)23)27(24,25)26)15-18-10-5-9-17(14-18)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13,15H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyJWXSVGQCNWLAFG-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.12
Rot. Bonds10

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

5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid (PubChem CID 67798696) has the molecular formula C20H26NO5P and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid.

Molecular Properties

Compound Name5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid
PubChem CID67798696
Molecular FormulaC20H26NO5P
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid
SMILESCN(CCCC(C(=O)O)P(=O)(O)O)Cc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C20H26NO5P/c1-21(12-6-11-19(20(22)23)27(24,25)26)15-18-10-5-9-17(14-18)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13,15H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyJWXSVGQCNWLAFG-UHFFFAOYSA-N
XLogP3.12
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid 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 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid?
The IUPAC name of 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid (CID 67798696) is 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid.
What is the SMILES notation for 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid?
The canonical SMILES for 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid is CN(CCCC(C(=O)O)P(=O)(O)O)Cc1cccc(Cc2ccccc2)c1.
What is the InChIKey of 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid?
The InChIKey is JWXSVGQCNWLAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO5P/c1-21(12-6-11-19(20(22)23)27(24,25)26)15-18-10-5-9-17(14-18)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13,15H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid?
5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid has a molecular weight of 391.40 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid is sourced from PubChem (CID 67798696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).