2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid

C24H32N2O7 — CID 51352214

IUPAC2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid
SMILESCc1cc(CO)cc(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1
InChIInChI=1S/C24H32N2O7/c1-16-5-18(9-19(6-16)14-27)10-25(12-22(29)30)3-4-26(13-23(31)32)11-20-7-17(2)8-21(15-28)24(20)33/h5-9,27-28,33H,3-4,10-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyAEIOYBVPHVUOED-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.47
Rot. Bonds13

About 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid

2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid (PubChem CID 51352214) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid
PubChem CID51352214
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Name2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid
SMILESCc1cc(CO)cc(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1
InChIInChI=1S/C24H32N2O7/c1-16-5-18(9-19(6-16)14-27)10-25(12-22(29)30)3-4-26(13-23(31)32)11-20-7-17(2)8-21(15-28)24(20)33/h5-9,27-28,33H,3-4,10-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyAEIOYBVPHVUOED-UHFFFAOYSA-N
XLogP1.47
TPSA141.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
CID 170846192
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
2-[(4-hydroxy-3,5-dimethylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 65067154
2-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]acetic acid
CID 82392010
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
2,4,6-tris(diethylaminomethyl)phenol
CID 18544187
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
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-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid
CID 135252395
2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
CID 102274053
2-[2-(dimethylamino)ethyl-[(2,4-dimethylphenyl)methyl]amino]acetic acid
CID 107426131

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid (CID 51352214) is 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid is Cc1cc(CO)cc(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1.
What is the InChIKey of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid?
The InChIKey is AEIOYBVPHVUOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-16-5-18(9-19(6-16)14-27)10-25(12-22(29)30)3-4-26(13-23(31)32)11-20-7-17(2)8-21(15-28)24(20)33/h5-9,27-28,33H,3-4,10-15H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid?
2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid has a molecular weight of 460.53 g/mol, XLogP of 1.47, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 51352214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).