2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid

C24H33N3O6 — CID 90087226

IUPAC2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESNCCCCC(CN(CC(=O)O)Cc1ccccc1O)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C24H33N3O6/c25-12-6-5-9-20(27(17-24(32)33)14-19-8-2-4-11-22(19)29)15-26(16-23(30)31)13-18-7-1-3-10-21(18)28/h1-4,7-8,10-11,20,28-29H,5-6,9,12-17,25H2,(H,30,31)(H,32,33)
InChIKeyQFXUOPKFQVVYTP-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.07
Rot. Bonds15

About 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid

2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 90087226) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID90087226
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESNCCCCC(CN(CC(=O)O)Cc1ccccc1O)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C24H33N3O6/c25-12-6-5-9-20(27(17-24(32)33)14-19-8-2-4-11-22(19)29)15-26(16-23(30)31)13-18-7-1-3-10-21(18)28/h1-4,7-8,10-11,20,28-29H,5-6,9,12-17,25H2,(H,30,31)(H,32,33)
InChIKeyQFXUOPKFQVVYTP-UHFFFAOYSA-N
XLogP2.07
TPSA147.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 159726624
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane
CID 159726623
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 71124772
sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
CID 162301284
2-[[(2R)-2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58212128
2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
CID 58203342
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
8-amino-2-[(2-hydroxyphenyl)methyl]octanoic acid
CID 174936072
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine
CID 160661619

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid (CID 90087226) is 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid is NCCCCC(CN(CC(=O)O)Cc1ccccc1O)N(CC(=O)O)Cc1ccccc1O.
What is the InChIKey of 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is QFXUOPKFQVVYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c25-12-6-5-9-20(27(17-24(32)33)14-19-8-2-4-11-22(19)29)15-26(16-23(30)31)13-18-7-1-3-10-21(18)28/h1-4,7-8,10-11,20,28-29H,5-6,9,12-17,25H2,(H,30,31)(H,32,33).
What are the key properties of 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 459.54 g/mol, XLogP of 2.07, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 90087226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).