1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H30N2O5 — CID 67532874

About 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67532874) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 67532874
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)C(C)(C)C
• InChI: InChI=1S/C27H30N2O5/c1-16-22(28-25(32)33-17(2)26(3,4)5)23(34-29-16)20-8-6-18(7-9-20)19-10-12-21(13-11-19)27(14-15-27)24(30)31/h6-13,17H,14-15H2,1-5H3,(H,28,32)(H,30,31)
• InChIKey: BMBJNAPPTADORP-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 67532874) is 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)C(C)(C)C.

What is the InChIKey of 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is BMBJNAPPTADORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-16-22(28-25(32)33-17(2)26(3,4)5)23(34-29-16)20-8-6-18(7-9-20)19-10-12-21(13-11-19)27(14-15-27)24(30)31/h6-13,17H,14-15H2,1-5H3,(H,28,32)(H,30,31).

What are the key properties of 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(3,3-dimethylbutan-2-yloxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67532874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).