2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid

C17H20NO9P — CID 22764506

IUPAC2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid
SMILESCOc1ccc(OC(NCC(=O)O)(Oc2ccc(OC)cc2)P(=O)(O)O)cc1
InChIInChI=1S/C17H20NO9P/c1-24-12-3-7-14(8-4-12)26-17(28(21,22)23,18-11-16(19)20)27-15-9-5-13(25-2)6-10-15/h3-10,18H,11H2,1-2H3,(H,19,20)(H2,21,22,23)
InChIKeyMSXBNHPTLXJIGN-UHFFFAOYSA-N
MW413.32 g/mol
LogP1.62
Rot. Bonds10

About 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid

2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid (PubChem CID 22764506) has the molecular formula C17H20NO9P and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid
PubChem CID22764506
Molecular FormulaC17H20NO9P
Molecular Weight413.32 g/mol
Exact Mass413.09
IUPAC Name2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid
SMILESCOc1ccc(OC(NCC(=O)O)(Oc2ccc(OC)cc2)P(=O)(O)O)cc1
InChIInChI=1S/C17H20NO9P/c1-24-12-3-7-14(8-4-12)26-17(28(21,22)23,18-11-16(19)20)27-15-9-5-13(25-2)6-10-15/h3-10,18H,11H2,1-2H3,(H,19,20)(H2,21,22,23)
InChIKeyMSXBNHPTLXJIGN-UHFFFAOYSA-N
XLogP1.62
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
2-(methoxycarbonylamino)acetic acid;1-methoxy-4-methylbenzene
CID 142371209
[hydroxy-(4-methoxyphenoxy)phosphoryl]formic acid
CID 512082
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
CID 70572343
methyl 2-[[2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3423294
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
2-(4-methoxyphenoxy)-2-methylpropanoate
CID 7645712

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid?
The IUPAC name of 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid (CID 22764506) is 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid.
What is the SMILES notation for 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid?
The canonical SMILES for 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid is COc1ccc(OC(NCC(=O)O)(Oc2ccc(OC)cc2)P(=O)(O)O)cc1.
What is the InChIKey of 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid?
The InChIKey is MSXBNHPTLXJIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO9P/c1-24-12-3-7-14(8-4-12)26-17(28(21,22)23,18-11-16(19)20)27-15-9-5-13(25-2)6-10-15/h3-10,18H,11H2,1-2H3,(H,19,20)(H2,21,22,23).
What are the key properties of 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid?
2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid has a molecular weight of 413.32 g/mol, XLogP of 1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(4-methoxyphenoxy)-phosphonomethyl]amino]acetic acid is sourced from PubChem (CID 22764506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).