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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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).