3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid

C21H35N3O8P2 — CID 146612881

IUPAC3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)CN1CCN(Cc2ccccc2)CCN(CP(=O)(O)CCC(=O)O)CC1
InChIInChI=1S/C21H35N3O8P2/c25-20(26)6-14-33(29,30)17-23-10-8-22(16-19-4-2-1-3-5-19)9-11-24(13-12-23)18-34(31,32)15-7-21(27)28/h1-5H,6-18H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeySRMMTAAESCPEEW-UHFFFAOYSA-N
MW519.47 g/mol
LogP1.51
Rot. Bonds12

About 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid

3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid (PubChem CID 146612881) has the molecular formula C21H35N3O8P2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
PubChem CID146612881
Molecular FormulaC21H35N3O8P2
Molecular Weight519.47 g/mol
Exact Mass519.19
IUPAC Name3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)CN1CCN(Cc2ccccc2)CCN(CP(=O)(O)CCC(=O)O)CC1
InChIInChI=1S/C21H35N3O8P2/c25-20(26)6-14-33(29,30)17-23-10-8-22(16-19-4-2-1-3-5-19)9-11-24(13-12-23)18-34(31,32)15-7-21(27)28/h1-5H,6-18H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeySRMMTAAESCPEEW-UHFFFAOYSA-N
XLogP1.51
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
bis(copper(1+));bis(hexafluoroantimony(1-));hydrogen peroxide;bis(1,4,7-tribenzyl-1,4,7-triazonane)
CID 16687390
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid (CID 146612881) is 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid is O=C(O)CCP(=O)(O)CN1CCN(Cc2ccccc2)CCN(CP(=O)(O)CCC(=O)O)CC1.
What is the InChIKey of 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The InChIKey is SRMMTAAESCPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O8P2/c25-20(26)6-14-33(29,30)17-23-10-8-22(16-19-4-2-1-3-5-19)9-11-24(13-12-23)18-34(31,32)15-7-21(27)28/h1-5H,6-18H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid has a molecular weight of 519.47 g/mol, XLogP of 1.51, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 146612881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).