(4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid

C27H30F3N3O5 — CID 121345383

About (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid

(4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid (PubChem CID 121345383) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
• PubChem CID: 121345383
• Molecular Formula: C27H30F3N3O5
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.21
• IUPAC Name: (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
• SMILES: Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3cc(C(F)(F)C(C)(C)C)on3)c2C2CC2)c(F)c1
• InChI: InChI=1S/C27H30F3N3O5/c1-14-5-9-18(17(28)11-14)31-21(34)12-16(8-10-22(35)36)24-23(15-6-7-15)25(38-33-24)19-13-20(37-32-19)27(29,30)26(2,3)4/h5,9,11,13,15-16H,6-8,10,12H2,1-4H3,(H,31,34)(H,35,36)/t16-/m0/s1
• InChIKey: ZOCNFSFZDQBOPT-INIZCTEOSA-N
• XLogP: 6.77
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid?

The IUPAC name of (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid (CID 121345383) is (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid.

What is the SMILES notation for (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid?

The canonical SMILES for (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid is Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3cc(C(F)(F)C(C)(C)C)on3)c2C2CC2)c(F)c1.

What is the InChIKey of (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid?

The InChIKey is ZOCNFSFZDQBOPT-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c1-14-5-9-18(17(28)11-14)31-21(34)12-16(8-10-22(35)36)24-23(15-6-7-15)25(38-33-24)19-13-20(37-32-19)27(29,30)26(2,3)4/h5,9,11,13,15-16H,6-8,10,12H2,1-4H3,(H,31,34)(H,35,36)/t16-/m0/s1.

What are the key properties of (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid?

(4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid has a molecular weight of 533.55 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 121345383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).