2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol

C21H28N2O6 — CID 143231603

IUPAC2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol
SMILESCc1ccccc1O.O=C(O)CNCCN(CC(=O)O)Cc1ccccc1CO
InChIInChI=1S/C14H20N2O5.C7H8O/c17-10-12-4-2-1-3-11(12)8-16(9-14(20)21)6-5-15-7-13(18)19;1-6-4-2-3-5-7(6)8/h1-4,15,17H,5-10H2,(H,18,19)(H,20,21);2-5,8H,1H3
InChIKeyZFVQGRDITANVRM-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.44
Rot. Bonds10

About 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol

2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol (PubChem CID 143231603) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol
PubChem CID143231603
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol
SMILESCc1ccccc1O.O=C(O)CNCCN(CC(=O)O)Cc1ccccc1CO
InChIInChI=1S/C14H20N2O5.C7H8O/c17-10-12-4-2-1-3-11(12)8-16(9-14(20)21)6-5-15-7-13(18)19;1-6-4-2-3-5-7(6)8/h1-4,15,17H,5-10H2,(H,18,19)(H,20,21);2-5,8H,1H3
InChIKeyZFVQGRDITANVRM-UHFFFAOYSA-N
XLogP1.44
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 57317146
2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 67702833
2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 67702831
2-(methylamino)acetic acid;2-methylphenol
CID 67651337
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[2-[carboxymethyl(propyl)amino]ethylamino]acetic acid
CID 143929196
2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethylamino]acetic acid
CID 89045001
2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58211762
2-[2-[carboxymethyl(2-oxopropyl)amino]ethylamino]acetic acid
CID 89065642
3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 82327795

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol?
The IUPAC name of 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol (CID 143231603) is 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol.
What is the SMILES notation for 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol?
The canonical SMILES for 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol is Cc1ccccc1O.O=C(O)CNCCN(CC(=O)O)Cc1ccccc1CO.
What is the InChIKey of 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol?
The InChIKey is ZFVQGRDITANVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5.C7H8O/c17-10-12-4-2-1-3-11(12)8-16(9-14(20)21)6-5-15-7-13(18)19;1-6-4-2-3-5-7(6)8/h1-4,15,17H,5-10H2,(H,18,19)(H,20,21);2-5,8H,1H3.
What are the key properties of 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol?
2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol has a molecular weight of 404.46 g/mol, XLogP of 1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[[2-(hydroxymethyl)phenyl]methyl]amino]ethylamino]acetic acid;2-methylphenol is sourced from PubChem (CID 143231603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).