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

C27H25N3O7 — CID 69439968

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

2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid (PubChem CID 69439968) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 69439968
• Molecular Formula: C27H25N3O7
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc4ccccc4c(=O)n3C)cc2)cc1
• InChI: InChI=1S/C27H25N3O7/c1-29-24(28-23-6-4-3-5-22(23)26(29)33)17-36-20-9-7-18(8-10-20)15-30(16-25(31)32)27(34)37-21-13-11-19(35-2)12-14-21/h3-14H,15-17H2,1-2H3,(H,31,32)
• InChIKey: KDWMTERBBVOEKP-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 120.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid (CID 69439968) is 2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid is COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc4ccccc4c(=O)n3C)cc2)cc1.

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

The InChIKey is KDWMTERBBVOEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-29-24(28-23-6-4-3-5-22(23)26(29)33)17-36-20-9-7-18(8-10-20)15-30(16-25(31)32)27(34)37-21-13-11-19(35-2)12-14-21/h3-14H,15-17H2,1-2H3,(H,31,32).

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

2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 503.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 69439968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).