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

C23H30N2O8 — CID 58203342

IUPAC2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(O)c(CN(CC(=O)O)CC(CO)N(CC(=O)O)Cc2cc(CO)ccc2O)c1
InChIInChI=1S/C23H30N2O8/c1-15-2-4-20(28)17(6-15)8-24(11-22(30)31)10-19(14-27)25(12-23(32)33)9-18-7-16(13-26)3-5-21(18)29/h2-7,19,26-29H,8-14H2,1H3,(H,30,31)(H,32,33)
InChIKeyVGTSHKYPHKOTRD-UHFFFAOYSA-N
MW462.50 g/mol
LogP0.73
Rot. Bonds13

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

2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid (PubChem CID 58203342) has the molecular formula C23H30N2O8 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
PubChem CID58203342
Molecular FormulaC23H30N2O8
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(O)c(CN(CC(=O)O)CC(CO)N(CC(=O)O)Cc2cc(CO)ccc2O)c1
InChIInChI=1S/C23H30N2O8/c1-15-2-4-20(28)17(6-15)8-24(11-22(30)31)10-19(14-27)25(12-23(32)33)9-18-7-16(13-26)3-5-21(18)29/h2-7,19,26-29H,8-14H2,1H3,(H,30,31)(H,32,33)
InChIKeyVGTSHKYPHKOTRD-UHFFFAOYSA-N
XLogP0.73
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 50.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid (CID 58203342) is 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid is Cc1ccc(O)c(CN(CC(=O)O)CC(CO)N(CC(=O)O)Cc2cc(CO)ccc2O)c1.
What is the InChIKey of 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid?
The InChIKey is VGTSHKYPHKOTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O8/c1-15-2-4-20(28)17(6-15)8-24(11-22(30)31)10-19(14-27)25(12-23(32)33)9-18-7-16(13-26)3-5-21(18)29/h2-7,19,26-29H,8-14H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid?
2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid has a molecular weight of 462.50 g/mol, XLogP of 0.73, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 58203342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).