2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid

C27H26N4O6 — CID 10345943

About 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid

2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid (PubChem CID 10345943) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 10345943
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nn(-c4ccccc4)nc3C)c2)cc1
• InChI: InChI=1S/C27H26N4O6/c1-19-25(29-31(28-19)21-8-4-3-5-9-21)18-36-24-10-6-7-20(15-24)16-30(17-26(32)33)27(34)37-23-13-11-22(35-2)12-14-23/h3-15H,16-18H2,1-2H3,(H,32,33)
• InChIKey: CYYXOKKBTYYACI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid (CID 10345943) is 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid is COc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nn(-c4ccccc4)nc3C)c2)cc1.

What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid?

The InChIKey is CYYXOKKBTYYACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-19-25(29-31(28-19)21-8-4-3-5-9-21)18-36-24-10-6-7-20(15-24)16-30(17-26(32)33)27(34)37-23-13-11-22(35-2)12-14-23/h3-15H,16-18H2,1-2H3,(H,32,33).

What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid?

2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 502.53 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 10345943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).