tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate

C26H36F2N2O2 — CID 142242871

About tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate (PubChem CID 142242871) has the molecular formula C26H36F2N2O2 and a molecular weight of 446.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate
• PubChem CID: 142242871
• Molecular Formula: C26H36F2N2O2
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.27
• IUPAC Name: tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate
• SMILES: CCc1cccc(C(C)(C)NCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H36F2N2O2/c1-7-18-9-8-10-20(13-18)26(5,6)29-12-11-23(30-24(31)32-25(2,3)4)16-19-14-21(27)17-22(28)15-19/h8-10,13-15,17,23,29H,7,11-12,16H2,1-6H3,(H,30,31)/t23-/m1/s1
• InChIKey: DUPNNODZUDGRJS-HSZRJFAPSA-N
• XLogP: 5.88
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate (CID 142242871) is tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate is CCc1cccc(C(C)(C)NCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate?

The InChIKey is DUPNNODZUDGRJS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H36F2N2O2/c1-7-18-9-8-10-20(13-18)26(5,6)29-12-11-23(30-24(31)32-25(2,3)4)16-19-14-21(27)17-22(28)15-19/h8-10,13-15,17,23,29H,7,11-12,16H2,1-6H3,(H,30,31)/t23-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate?

tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate has a molecular weight of 446.58 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate is sourced from PubChem (CID 142242871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).