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

C23H30N2O8 — CID 58203342

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 Name: 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
• PubChem CID: 58203342
• Molecular Formula: C23H30N2O8
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.20
• IUPAC Name: 2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
• SMILES: Cc1ccc(O)c(CN(CC(=O)O)CC(CO)N(CC(=O)O)Cc2cc(CO)ccc2O)c1
• InChI: 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)
• InChIKey: VGTSHKYPHKOTRD-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 162.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).