2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid

C30H30N4O6 — CID 177453649

About 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid

2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid (PubChem CID 177453649) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid
• PubChem CID: 177453649
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)[C@H](c1ccccn1)c1ccccc1O
• InChI: InChI=1S/C30H30N4O6/c35-25-13-3-1-9-21(25)29(23-11-5-7-15-31-23)33(19-27(37)38)17-18-34(20-28(39)40)30(24-12-6-8-16-32-24)22-10-2-4-14-26(22)36/h1-16,29-30,35-36H,17-20H2,(H,37,38)(H,39,40)/t29-,30-/m0/s1
• InChIKey: HBHRTBFXMUISRR-KYJUHHDHSA-N
• XLogP: 3.54
• TPSA: 147.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
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-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid (CID 177453649) is 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)[C@H](c1ccccn1)c1ccccc1O.

What is the InChIKey of 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid?

The InChIKey is HBHRTBFXMUISRR-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H30N4O6/c35-25-13-3-1-9-21(25)29(23-11-5-7-15-31-23)33(19-27(37)38)17-18-34(20-28(39)40)30(24-12-6-8-16-32-24)22-10-2-4-14-26(22)36/h1-16,29-30,35-36H,17-20H2,(H,37,38)(H,39,40)/t29-,30-/m0/s1.

What are the key properties of 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid?

2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid has a molecular weight of 542.59 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid is sourced from PubChem (CID 177453649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).