2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate

C20H26N2O7 — CID 66787689

IUPAC2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate
SMILESO.O=C(O)CNCC(Cc1ccccc1O)(Cc1ccccc1O)NCC(=O)O
InChIInChI=1S/C20H24N2O6.H2O/c23-16-7-3-1-5-14(16)9-20(22-12-19(27)28,13-21-11-18(25)26)10-15-6-2-4-8-17(15)24;/h1-8,21-24H,9-13H2,(H,25,26)(H,27,28);1H2
InChIKeyOLIQDELKLFGWCY-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.15
Rot. Bonds11

About 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate

2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate (PubChem CID 66787689) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate.

Molecular Properties

Compound Name2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate
PubChem CID66787689
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate
SMILESO.O=C(O)CNCC(Cc1ccccc1O)(Cc1ccccc1O)NCC(=O)O
InChIInChI=1S/C20H24N2O6.H2O/c23-16-7-3-1-5-14(16)9-20(22-12-19(27)28,13-21-11-18(25)26)10-15-6-2-4-8-17(15)24;/h1-8,21-24H,9-13H2,(H,25,26)(H,27,28);1H2
InChIKeyOLIQDELKLFGWCY-UHFFFAOYSA-N
XLogP0.15
TPSA170.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 50.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate?
The IUPAC name of 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate (CID 66787689) is 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate.
What is the SMILES notation for 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate?
The canonical SMILES for 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate is O.O=C(O)CNCC(Cc1ccccc1O)(Cc1ccccc1O)NCC(=O)O.
What is the InChIKey of 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate?
The InChIKey is OLIQDELKLFGWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6.H2O/c23-16-7-3-1-5-14(16)9-20(22-12-19(27)28,13-21-11-18(25)26)10-15-6-2-4-8-17(15)24;/h1-8,21-24H,9-13H2,(H,25,26)(H,27,28);1H2.
What are the key properties of 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate?
2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate has a molecular weight of 406.44 g/mol, XLogP of 0.15, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxymethylamino)-3-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl]propyl]amino]acetic acid;hydrate is sourced from PubChem (CID 66787689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).