3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid

C30H29ClN2O5 — CID 142193726

About 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid

3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid (PubChem CID 142193726) has the molecular formula C30H29ClN2O5 and a molecular weight of 533.02 g/mol. Its IUPAC name is 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
• PubChem CID: 142193726
• Molecular Formula: C30H29ClN2O5
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.18
• IUPAC Name: 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C30H29ClN2O5/c1-20-27(33-30(38-20)22-8-3-2-4-9-22)12-7-17-37-24-15-13-21(14-16-28(34)35)23(18-24)19-32-29(36)25-10-5-6-11-26(25)31/h2-6,8-11,13,15,18H,7,12,14,16-17,19H2,1H3,(H,32,36)(H,34,35)
• InChIKey: WDIGDMFSTHLCDL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid (CID 142193726) is 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccccc2Cl)c1.

What is the InChIKey of 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid?

The InChIKey is WDIGDMFSTHLCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5/c1-20-27(33-30(38-20)22-8-3-2-4-9-22)12-7-17-37-24-15-13-21(14-16-28(34)35)23(18-24)19-32-29(36)25-10-5-6-11-26(25)31/h2-6,8-11,13,15,18H,7,12,14,16-17,19H2,1H3,(H,32,36)(H,34,35).

What are the key properties of 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid?

3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid has a molecular weight of 533.02 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 142193726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).