2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid

C18H20N2O6 — CID 58038872

IUPAC2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
SMILESO=COC(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C18H20N2O6/c21-11-26-17(13-6-2-4-8-15(13)23)20-10-9-19-16(18(24)25)12-5-1-3-7-14(12)22/h1-8,11,16-17,19-20,22-23H,9-10H2,(H,24,25)
InChIKeyZFKVQYSQNZIHEP-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.27
Rot. Bonds10

About 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid

2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid (PubChem CID 58038872) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
PubChem CID58038872
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
SMILESO=COC(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C18H20N2O6/c21-11-26-17(13-6-2-4-8-15(13)23)20-10-9-19-16(18(24)25)12-5-1-3-7-14(12)22/h1-8,11,16-17,19-20,22-23H,9-10H2,(H,24,25)
InChIKeyZFKVQYSQNZIHEP-UHFFFAOYSA-N
XLogP1.27
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 71300819
2-(2-hydroxyethylamino)-2-(2-hydroxyphenyl)acetic acid
CID 129275046
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
CID 158765005
2-(2-hydroxyphenyl)-2-(prop-2-enylamino)acetic acid
CID 116684987
ethyl 2-(2-hydroxyphenyl)-2-(propylamino)acetate
CID 116684887
2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 141037281
2-(ethoxycarbonylamino)-2-(2-hydroxyphenyl)acetic acid
CID 12508749
1-(2-hydroxyphenyl)propyl formate
CID 173345342
2-(2-hydroxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 116684995
2-(2-chloro-3-hydroxyphenyl)-2-formamidoacetic acid
CID 127019839
2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid
CID 67157077

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The IUPAC name of 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid (CID 58038872) is 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid is O=COC(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O.
What is the InChIKey of 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The InChIKey is ZFKVQYSQNZIHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c21-11-26-17(13-6-2-4-8-15(13)23)20-10-9-19-16(18(24)25)12-5-1-3-7-14(12)22/h1-8,11,16-17,19-20,22-23H,9-10H2,(H,24,25).
What are the key properties of 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid has a molecular weight of 360.37 g/mol, XLogP of 1.27, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 58038872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).