tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid

C25H35F2N3O4 — CID 69421731

About tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid

tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid (PubChem CID 69421731) has the molecular formula C25H35F2N3O4 and a molecular weight of 479.57 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid
• PubChem CID: 69421731
• Molecular Formula: C25H35F2N3O4
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.26
• IUPAC Name: tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid
• SMILES: CC(C)Cc1cc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)N(C(=O)O)C(C)(C)C)CC2)on1
• InChI: InChI=1S/C25H35F2N3O4/c1-15(2)8-19-13-22(34-29-19)25(6-7-25)28-14-21(31)20(30(23(32)33)24(3,4)5)11-16-9-17(26)12-18(27)10-16/h9-10,12-13,15,20-21,28,31H,6-8,11,14H2,1-5H3,(H,32,33)/t20-,21-/m0/s1
• InChIKey: RJMOMDVSZFGMJP-SFTDATJTSA-N
• XLogP: 4.48
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid (CID 69421731) is tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid is CC(C)Cc1cc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)N(C(=O)O)C(C)(C)C)CC2)on1.

What is the InChIKey of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid?

The InChIKey is RJMOMDVSZFGMJP-SFTDATJTSA-N. The full InChI is InChI=1S/C25H35F2N3O4/c1-15(2)8-19-13-22(34-29-19)25(6-7-25)28-14-21(31)20(30(23(32)33)24(3,4)5)11-16-9-17(26)12-18(27)10-16/h9-10,12-13,15,20-21,28,31H,6-8,11,14H2,1-5H3,(H,32,33)/t20-,21-/m0/s1.

What are the key properties of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid?

tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid has a molecular weight of 479.57 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 69421731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).