trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate

C20H23NNa3O5P — CID 67798695

IUPACtrisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate
SMILESCN(CCCC(C(=O)[O-])P(=O)([O-])[O-])Cc1cccc(Cc2ccccc2)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H26NO5P.3Na/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);;;/q;3*+1/p-3
InChIKeyCHXQYVYPECKRAG-UHFFFAOYSA-K
MW457.35 g/mol
LogP-8.47
Rot. Bonds10

About trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate

trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate (PubChem CID 67798695) has the molecular formula C20H23NNa3O5P and a molecular weight of 457.35 g/mol. Its IUPAC name is trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate.

Molecular Properties

Compound Nametrisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate
PubChem CID67798695
Molecular FormulaC20H23NNa3O5P
Molecular Weight457.35 g/mol
Exact Mass457.10
IUPAC Nametrisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate
SMILESCN(CCCC(C(=O)[O-])P(=O)([O-])[O-])Cc1cccc(Cc2ccccc2)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H26NO5P.3Na/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);;;/q;3*+1/p-3
InChIKeyCHXQYVYPECKRAG-UHFFFAOYSA-K
XLogP-8.47
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 5-8.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate?
The IUPAC name of trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate (CID 67798695) is trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate.
What is the SMILES notation for trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate?
The canonical SMILES for trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate is CN(CCCC(C(=O)[O-])P(=O)([O-])[O-])Cc1cccc(Cc2ccccc2)c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate?
The InChIKey is CHXQYVYPECKRAG-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H26NO5P.3Na/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);;;/q;3*+1/p-3.
What are the key properties of trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate?
trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate has a molecular weight of 457.35 g/mol, XLogP of -8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonatopentanoate is sourced from PubChem (CID 67798695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).