2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid

C18H20N2O6 — CID 141037281

IUPAC2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
SMILESCC(NC(C(=O)O)c1ccccc1O)NC(C(=O)O)c1ccccc1O
InChIInChI=1S/C18H20N2O6/c1-10(19-15(17(23)24)11-6-2-4-8-13(11)21)20-16(18(25)26)12-7-3-5-9-14(12)22/h2-10,15-16,19-22H,1H3,(H,23,24)(H,25,26)
InChIKeySSUFWRUZIQPNEH-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.57
Rot. Bonds8

About 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid

2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid (PubChem CID 141037281) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
PubChem CID141037281
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
SMILESCC(NC(C(=O)O)c1ccccc1O)NC(C(=O)O)c1ccccc1O
InChIInChI=1S/C18H20N2O6/c1-10(19-15(17(23)24)11-6-2-4-8-13(11)21)20-16(18(25)26)12-7-3-5-9-14(12)22/h2-10,15-16,19-22H,1H3,(H,23,24)(H,25,26)
InChIKeySSUFWRUZIQPNEH-UHFFFAOYSA-N
XLogP1.57
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[1-(2-hydroxyphenyl)ethylamino]propanoic acid
CID 61499506
2-(2-hydroxyethylamino)-2-(2-hydroxyphenyl)acetic acid
CID 129275046
2-(ethoxycarbonylamino)-2-(2-hydroxyphenyl)acetic acid
CID 12508749
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 71300819
2-(2-hydroxyphenyl)-2-(prop-2-enylamino)acetic acid
CID 116684987
2-(butan-2-ylamino)-2-(2-ethylphenyl)acetic acid
CID 62414694
2-(5-fluoro-2-hydroxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 107698106
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
CID 158765005
CID 70117604
CID 70117604
2-(1-nitrosoethyl)phenol
CID 54318967

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The IUPAC name of 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid (CID 141037281) is 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid is CC(NC(C(=O)O)c1ccccc1O)NC(C(=O)O)c1ccccc1O.
What is the InChIKey of 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
The InChIKey is SSUFWRUZIQPNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-10(19-15(17(23)24)11-6-2-4-8-13(11)21)20-16(18(25)26)12-7-3-5-9-14(12)22/h2-10,15-16,19-22H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid?
2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid has a molecular weight of 360.37 g/mol, XLogP of 1.57, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 141037281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).