2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid

C27H30N2O6 — CID 71124772

IUPAC2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C27H30N2O6/c30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)35)16-22-11-5-7-13-25(22)31/h1-13,23,30-31H,14-19H2,(H,32,33)(H,34,35)
InChIKeyUINQLLKLQHKTCQ-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.18
Rot. Bonds13

About 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid

2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 71124772) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID71124772
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C27H30N2O6/c30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)35)16-22-11-5-7-13-25(22)31/h1-13,23,30-31H,14-19H2,(H,32,33)(H,34,35)
InChIKeyUINQLLKLQHKTCQ-UHFFFAOYSA-N
XLogP3.18
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
CID 162301284
2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 90087226
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-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-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
CID 58203342
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
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid
CID 101488655
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
CID 57215585

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid (CID 71124772) is 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)O)Cc1ccccc1O.
What is the InChIKey of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is UINQLLKLQHKTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)35)16-22-11-5-7-13-25(22)31/h1-13,23,30-31H,14-19H2,(H,32,33)(H,34,35).
What are the key properties of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 478.55 g/mol, XLogP of 3.18, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 71124772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).