2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

C29H28N2O6S — CID 22087645

About 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 22087645) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 22087645
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(SC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)cc1
• InChI: InChI=1S/C29H28N2O6S/c1-20-26(30-28(37-20)22-8-4-3-5-9-22)15-16-36-24-10-6-7-21(17-24)18-31(19-27(32)33)29(34)38-25-13-11-23(35-2)12-14-25/h3-14,17H,15-16,18-19H2,1-2H3,(H,32,33)
• InChIKey: FVTOZKUWVTZWKA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (CID 22087645) is 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is COc1ccc(SC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The InChIKey is FVTOZKUWVTZWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-20-26(30-28(37-20)22-8-4-3-5-9-22)15-16-36-24-10-6-7-21(17-24)18-31(19-27(32)33)29(34)38-25-13-11-23(35-2)12-14-25/h3-14,17H,15-16,18-19H2,1-2H3,(H,32,33).

What are the key properties of 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 532.62 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 22087645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).