2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid

C22H28N2O8 — CID 58211762

IUPAC2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
SMILESO=COCN(CCN(CC(=O)O)Cc1cccc(CO)c1O)Cc1cccc(CO)c1O
InChIInChI=1S/C22H28N2O8/c25-12-18-5-1-3-16(21(18)30)9-23(11-20(28)29)7-8-24(14-32-15-27)10-17-4-2-6-19(13-26)22(17)31/h1-6,15,25-26,30-31H,7-14H2,(H,28,29)
InChIKeyFJZJQPDYWPBQJY-UHFFFAOYSA-N
MW448.47 g/mol
LogP0.60
Rot. Bonds14

About 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid

2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid (PubChem CID 58211762) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
PubChem CID58211762
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
SMILESO=COCN(CCN(CC(=O)O)Cc1cccc(CO)c1O)Cc1cccc(CO)c1O
InChIInChI=1S/C22H28N2O8/c25-12-18-5-1-3-16(21(18)30)9-23(11-20(28)29)7-8-24(14-32-15-27)10-17-4-2-6-19(13-26)22(17)31/h1-6,15,25-26,30-31H,7-14H2,(H,28,29)
InChIKeyFJZJQPDYWPBQJY-UHFFFAOYSA-N
XLogP0.60
TPSA151.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
CID 37336
Glycine, N,N'-(2-hydroxy-1,3-propanediyl)bis(N-((2-hydroxyphenyl)methyl)-
CID 44589
Glycine, N,N'-1,2-ethanediylbis(N-((2-hydroxyphenyl)methyl)-, dimethyl ester
CID 55308
Ferrate(1-), ((N,N'-1,2-ethanediylbis(N-((2-(hydroxy-kappaO)phenyl)methyl)glycinato-kappaN,kappaO))(4-))-, sodium (1:1), (OC-6-13)-
CID 137286741
Ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate
CID 10527266
Tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 12069279
2-[2-[carboxymethyl(Phenylmethyl)amino]ethyl-[(2-Hydroxyphenyl)methyl]amino]ethanoic Acid
CID 46891677
Cgp-75254A
CID 23674717
Sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
CID 23699351
Pentyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-pentoxyethyl)amino]ethyl]amino]acetate
CID 44274185
Propan-2-yl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propan-2-yloxyethyl)amino]ethyl]amino]acetate
CID 44274255
2-[2-[Carboxy-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 44280165

Frequently Asked Questions

What is the IUPAC name of 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid (CID 58211762) is 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid is O=COCN(CCN(CC(=O)O)Cc1cccc(CO)c1O)Cc1cccc(CO)c1O.
What is the InChIKey of 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is FJZJQPDYWPBQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c25-12-18-5-1-3-16(21(18)30)9-23(11-20(28)29)7-8-24(14-32-15-27)10-17-4-2-6-19(13-26)22(17)31/h1-6,15,25-26,30-31H,7-14H2,(H,28,29).
What are the key properties of 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid?
2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 448.47 g/mol, XLogP of 0.60, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 58211762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).