[2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid

C20H30N2O8P2 — CID 23422542

IUPAC[2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)CN(CCN(Cc1ccccc1O)CP(=O)(O)OC)Cc1ccccc1O
InChIInChI=1S/C20H30N2O8P2/c1-29-31(25,26)15-21(13-17-7-3-5-9-19(17)23)11-12-22(16-32(27,28)30-2)14-18-8-4-6-10-20(18)24/h3-10,23-24H,11-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyATIXPPMBBZCKPJ-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.98
Rot. Bonds13

About [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid

[2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid (PubChem CID 23422542) has the molecular formula C20H30N2O8P2 and a molecular weight of 488.41 g/mol. Its IUPAC name is [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid.

Molecular Properties

Compound Name[2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid
PubChem CID23422542
Molecular FormulaC20H30N2O8P2
Molecular Weight488.41 g/mol
Exact Mass488.15
IUPAC Name[2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)CN(CCN(Cc1ccccc1O)CP(=O)(O)OC)Cc1ccccc1O
InChIInChI=1S/C20H30N2O8P2/c1-29-31(25,26)15-21(13-17-7-3-5-9-19(17)23)11-12-22(16-32(27,28)30-2)14-18-8-4-6-10-20(18)24/h3-10,23-24H,11-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyATIXPPMBBZCKPJ-UHFFFAOYSA-N
XLogP2.98
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid?
The IUPAC name of [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid (CID 23422542) is [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid.
What is the SMILES notation for [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid?
The canonical SMILES for [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid is COP(=O)(O)CN(CCN(Cc1ccccc1O)CP(=O)(O)OC)Cc1ccccc1O.
What is the InChIKey of [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid?
The InChIKey is ATIXPPMBBZCKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O8P2/c1-29-31(25,26)15-21(13-17-7-3-5-9-19(17)23)11-12-22(16-32(27,28)30-2)14-18-8-4-6-10-20(18)24/h3-10,23-24H,11-16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid?
[2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid has a molecular weight of 488.41 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid is sourced from PubChem (CID 23422542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).