3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid

C15H32N4O6P2 — CID 155065018

IUPAC3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)CP(=O)(O)CN1CCCN2CCNCCCN2CC1
InChIInChI=1S/C15H32N4O6P2/c20-15(21)3-12-26(22,23)14-27(24,25)13-17-6-2-8-18-9-5-16-4-1-7-19(18)11-10-17/h16H,1-14H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyNKTDCVGEJBKATL-UHFFFAOYSA-N
MW426.39 g/mol
LogP0.13
Rot. Bonds7

About 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid

3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid (PubChem CID 155065018) has the molecular formula C15H32N4O6P2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid
PubChem CID155065018
Molecular FormulaC15H32N4O6P2
Molecular Weight426.39 g/mol
Exact Mass426.18
IUPAC Name3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)CP(=O)(O)CN1CCCN2CCNCCCN2CC1
InChIInChI=1S/C15H32N4O6P2/c20-15(21)3-12-26(22,23)14-27(24,25)13-17-6-2-8-18-9-5-16-4-1-7-19(18)11-10-17/h16H,1-14H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyNKTDCVGEJBKATL-UHFFFAOYSA-N
XLogP0.13
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 50.13
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

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
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium
CID 177405859
3-[[4-benzyl-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
CID 146612881
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
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
3-[[4-[[2-formyloxyethyl(hydroxy)phosphoryl]methyl]-7-[[hydroxy(propyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
CID 159982674
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 170568662

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid?
The IUPAC name of 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid (CID 155065018) is 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid.
What is the SMILES notation for 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid?
The canonical SMILES for 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid is O=C(O)CCP(=O)(O)CP(=O)(O)CN1CCCN2CCNCCCN2CC1.
What is the InChIKey of 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid?
The InChIKey is NKTDCVGEJBKATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O6P2/c20-15(21)3-12-26(22,23)14-27(24,25)13-17-6-2-8-18-9-5-16-4-1-7-19(18)11-10-17/h16H,1-14H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid?
3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid has a molecular weight of 426.39 g/mol, XLogP of 0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid is sourced from PubChem (CID 155065018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).