2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

C27H26N2O8 — CID 91425981

About 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 91425981) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 91425981
• Molecular Formula: C27H26N2O8
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCN3C(=O)COc4ccccc43)cc2)cc1
• InChI: InChI=1S/C27H26N2O8/c1-34-20-10-12-22(13-11-20)37-27(33)28(17-26(31)32)16-19-6-8-21(9-7-19)35-15-14-29-23-4-2-3-5-24(23)36-18-25(29)30/h2-13H,14-18H2,1H3,(H,31,32)
• InChIKey: IUCAIWFUEZTWCV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (CID 91425981) is 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCN3C(=O)COc4ccccc43)cc2)cc1.

What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The InChIKey is IUCAIWFUEZTWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-34-20-10-12-22(13-11-20)37-27(33)28(17-26(31)32)16-19-6-8-21(9-7-19)35-15-14-29-23-4-2-3-5-24(23)36-18-25(29)30/h2-13H,14-18H2,1H3,(H,31,32).

What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 506.51 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 91425981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).