2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

C18H24N6O12 — CID 71276365

About 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 71276365) has the molecular formula C18H24N6O12 and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 71276365
• Molecular Formula: C18H24N6O12
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
• SMILES: COC(=O)CN(CC(=O)O)c1nc(N(CC(=O)O)CC(=O)O)nc(N(CC(=O)OC)CC(=O)OC)n1
• InChI: InChI=1S/C18H24N6O12/c1-34-13(31)7-23(6-12(29)30)17-19-16(22(4-10(25)26)5-11(27)28)20-18(21-17)24(8-14(32)35-2)9-15(33)36-3/h4-9H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)
• InChIKey: FNRVPRBLXHZAMB-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 239.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (CID 71276365) is 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is COC(=O)CN(CC(=O)O)c1nc(N(CC(=O)O)CC(=O)O)nc(N(CC(=O)OC)CC(=O)OC)n1.

What is the InChIKey of 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

The InChIKey is FNRVPRBLXHZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O12/c1-34-13(31)7-23(6-12(29)30)17-19-16(22(4-10(25)26)5-11(27)28)20-18(21-17)24(8-14(32)35-2)9-15(33)36-3/h4-9H2,1-3H3,(H,25,26)(H,27,28)(H,29,30).

What are the key properties of 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 516.42 g/mol, XLogP of -2.94, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[bis(2-methoxy-2-oxoethyl)amino]-6-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 71276365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).