2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid

C10H14NO7P — CID 22764572

IUPAC2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid
SMILESCc1ccccc1OOP(=O)(O)C(O)NCC(=O)O
InChIInChI=1S/C10H14NO7P/c1-7-4-2-3-5-8(7)17-18-19(15,16)10(14)11-6-9(12)13/h2-5,10-11,14H,6H2,1H3,(H,12,13)(H,15,16)
InChIKeyXFLQGOZHDZHNMX-UHFFFAOYSA-N
MW291.20 g/mol
LogP0.44
Rot. Bonds7

About 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid

2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid (PubChem CID 22764572) has the molecular formula C10H14NO7P and a molecular weight of 291.20 g/mol. Its IUPAC name is 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid
PubChem CID22764572
Molecular FormulaC10H14NO7P
Molecular Weight291.20 g/mol
Exact Mass291.05
IUPAC Name2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid
SMILESCc1ccccc1OOP(=O)(O)C(O)NCC(=O)O
InChIInChI=1S/C10H14NO7P/c1-7-4-2-3-5-8(7)17-18-19(15,16)10(14)11-6-9(12)13/h2-5,10-11,14H,6H2,1H3,(H,12,13)(H,15,16)
InChIKeyXFLQGOZHDZHNMX-UHFFFAOYSA-N
XLogP0.44
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid
CID 54030377
(2-methylphenyl)peroxy-phenylphosphinic acid
CID 140626535
2-[3-(2-methylphenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034091
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305
(2-methylphenyl) benzenecarboperoxoate
CID 20535539
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
1-(2-methylphenyl)peroxypropan-2-ol
CID 54138716
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613
2-fluoro-3-(2-methylphenoxy)propanoic acid
CID 105451332
2-hydroxy-2-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid
CID 66174192
(2-methylphenyl) 2-[(4-chlorobenzoyl)amino]acetate
CID 110670281
3-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43240704

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid?
The IUPAC name of 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid (CID 22764572) is 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid is Cc1ccccc1OOP(=O)(O)C(O)NCC(=O)O.
What is the InChIKey of 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid?
The InChIKey is XFLQGOZHDZHNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO7P/c1-7-4-2-3-5-8(7)17-18-19(15,16)10(14)11-6-9(12)13/h2-5,10-11,14H,6H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid?
2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid has a molecular weight of 291.20 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid is sourced from PubChem (CID 22764572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).