3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid

C20H42N3O9P3 — CID 171418638

IUPAC3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
SMILESCCP(=O)(O)CN1CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)C(C)C)CC1
InChIInChI=1S/C20H42N3O9P3/c1-4-33(27,28)15-21-7-9-22(16-34(29,30)13-5-19(24)18(2)3)11-12-23(10-8-21)17-35(31,32)14-6-20(25)26/h18H,4-17H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyNJTXJEOIKIDKTC-UHFFFAOYSA-N
MW561.49 g/mol
LogP1.70
Rot. Bonds14

About 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid

3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid (PubChem CID 171418638) has the molecular formula C20H42N3O9P3 and a molecular weight of 561.49 g/mol. Its IUPAC name is 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
PubChem CID171418638
Molecular FormulaC20H42N3O9P3
Molecular Weight561.49 g/mol
Exact Mass561.21
IUPAC Name3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
SMILESCCP(=O)(O)CN1CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)C(C)C)CC1
InChIInChI=1S/C20H42N3O9P3/c1-4-33(27,28)15-21-7-9-22(16-34(29,30)13-5-19(24)18(2)3)11-12-23(10-8-21)17-35(31,32)14-6-20(25)26/h18H,4-17H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyNJTXJEOIKIDKTC-UHFFFAOYSA-N
XLogP1.70
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid with MolForge

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Related Compounds

gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid
CID 71466549
3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
CID 159982674
3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 19011064
3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
CID 146612881
3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
CID 46216498
2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid
CID 102434260
[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid
CID 166005397
3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)
CID 71558188
3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid
CID 155065018
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]ethyl]amino]acetic acid;[4,7-bis[[ethyl(hydroxy)phosphoryl]methyl]-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-ethylphosphinic acid;gadolinium
CID 159168710
3-[dodecyl(hydroxy)phosphoryl]propanoic acid
CID 19011094
1-dimethoxyphosphoryl-4-methylpentan-3-one
CID 72546240

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid (CID 171418638) is 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid is CCP(=O)(O)CN1CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)C(C)C)CC1.
What is the InChIKey of 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
The InChIKey is NJTXJEOIKIDKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N3O9P3/c1-4-33(27,28)15-21-7-9-22(16-34(29,30)13-5-19(24)18(2)3)11-12-23(10-8-21)17-35(31,32)14-6-20(25)26/h18H,4-17H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid?
3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid has a molecular weight of 561.49 g/mol, XLogP of 1.70, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[ethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy-(4-methyl-3-oxopentyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 171418638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).