2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid

C19H23NO6 — CID 145069557

IUPAC2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid
SMILESCCc1cc(O)c(O)cc1C(Cc1ccc(O)c(OC)c1)NCC(=O)O
InChIInChI=1S/C19H23NO6/c1-3-12-8-16(22)17(23)9-13(12)14(20-10-19(24)25)6-11-4-5-15(21)18(7-11)26-2/h4-5,7-9,14,20-23H,3,6,10H2,1-2H3,(H,24,25)
InChIKeyZEZJOMQPLMESQC-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.33
Rot. Bonds8

About 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid

2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid (PubChem CID 145069557) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid
PubChem CID145069557
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid
SMILESCCc1cc(O)c(O)cc1C(Cc1ccc(O)c(OC)c1)NCC(=O)O
InChIInChI=1S/C19H23NO6/c1-3-12-8-16(22)17(23)9-13(12)14(20-10-19(24)25)6-11-4-5-15(21)18(7-11)26-2/h4-5,7-9,14,20-23H,3,6,10H2,1-2H3,(H,24,25)
InChIKeyZEZJOMQPLMESQC-UHFFFAOYSA-N
XLogP2.33
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
4-[(2R)-2-(ethylamino)propyl]-2-methoxyphenol
CID 100950888
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1-phenylbutan-2-one
CID 11989799
2-[[2-[(4-hydroxy-3-methoxyphenyl)methylamino]acetyl]amino]acetic acid
CID 82364245
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid (CID 145069557) is 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid is CCc1cc(O)c(O)cc1C(Cc1ccc(O)c(OC)c1)NCC(=O)O.
What is the InChIKey of 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid?
The InChIKey is ZEZJOMQPLMESQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-3-12-8-16(22)17(23)9-13(12)14(20-10-19(24)25)6-11-4-5-15(21)18(7-11)26-2/h4-5,7-9,14,20-23H,3,6,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid?
2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid has a molecular weight of 361.39 g/mol, XLogP of 2.33, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethyl-4,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 145069557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).