sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate

C11H15NNaO6P — CID 57380427

IUPACsodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate
SMILESCCOP(=O)(O)C(NCC(=O)[O-])c1ccccc1O.[Na+]
InChIInChI=1S/C11H16NO6P.Na/c1-2-18-19(16,17)11(12-7-10(14)15)8-5-3-4-6-9(8)13;/h3-6,11-13H,2,7H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyBPJZKADKFUXVCB-UHFFFAOYSA-M
MW311.21 g/mol
LogP-3.04
Rot. Bonds7

About sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate

sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate (PubChem CID 57380427) has the molecular formula C11H15NNaO6P and a molecular weight of 311.21 g/mol. Its IUPAC name is sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate
PubChem CID57380427
Molecular FormulaC11H15NNaO6P
Molecular Weight311.21 g/mol
Exact Mass311.05
IUPAC Namesodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate
SMILESCCOP(=O)(O)C(NCC(=O)[O-])c1ccccc1O.[Na+]
InChIInChI=1S/C11H16NO6P.Na/c1-2-18-19(16,17)11(12-7-10(14)15)8-5-3-4-6-9(8)13;/h3-6,11-13H,2,7H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyBPJZKADKFUXVCB-UHFFFAOYSA-M
XLogP-3.04
TPSA118.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 5-3.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate?
The IUPAC name of sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate (CID 57380427) is sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate.
What is the SMILES notation for sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate?
The canonical SMILES for sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate is CCOP(=O)(O)C(NCC(=O)[O-])c1ccccc1O.[Na+].
What is the InChIKey of sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate?
The InChIKey is BPJZKADKFUXVCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO6P.Na/c1-2-18-19(16,17)11(12-7-10(14)15)8-5-3-4-6-9(8)13;/h3-6,11-13H,2,7H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate?
sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate has a molecular weight of 311.21 g/mol, XLogP of -3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 57380427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).