2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid

C27H38N3O15P — CID 58766282

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid (PubChem CID 58766282) has the molecular formula C27H38N3O15P and a molecular weight of 675.58 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid
• PubChem CID: 58766282
• Molecular Formula: C27H38N3O15P
• Molecular Weight: 675.58 g/mol
• Exact Mass: 675.20
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(COc1ccc(-c2ccc(OP(=O)(O)O)cc2)cc1)N(CCOO)CCOO)CC(=O)O
• InChI: InChI=1S/C27H38N3O15P/c31-25(32)16-28(9-10-29(17-26(33)34)18-27(35)36)15-22(30(11-13-43-37)12-14-44-38)19-42-23-5-1-20(2-6-23)21-3-7-24(8-4-21)45-46(39,40)41/h1-8,22,37-38H,9-19H2,(H,31,32)(H,33,34)(H,35,36)(H2,39,40,41)
• InChIKey: XWSZRYYHZDIOCG-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 256.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.58
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid (CID 58766282) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(COc1ccc(-c2ccc(OP(=O)(O)O)cc2)cc1)N(CCOO)CCOO)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid?

The InChIKey is XWSZRYYHZDIOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N3O15P/c31-25(32)16-28(9-10-29(17-26(33)34)18-27(35)36)15-22(30(11-13-43-37)12-14-44-38)19-42-23-5-1-20(2-6-23)21-3-7-24(8-4-21)45-46(39,40)41/h1-8,22,37-38H,9-19H2,(H,31,32)(H,33,34)(H,35,36)(H2,39,40,41).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid has a molecular weight of 675.58 g/mol, XLogP of 0.71, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid is sourced from PubChem (CID 58766282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).