[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate

C31H37F2N3O3 — CID 69322961

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate (PubChem CID 69322961) has the molecular formula C31H37F2N3O3 and a molecular weight of 537.65 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
• PubChem CID: 69322961
• Molecular Formula: C31H37F2N3O3
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.28
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
• SMILES: CCCNC(=O)Cc1ccccc1C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C31H37F2N3O3/c1-3-12-36-30(37)17-24-10-5-6-11-27(24)31(38)39-29(20-35-19-22-9-7-8-21(4-2)13-22)28(34)16-23-14-25(32)18-26(33)15-23/h5-11,13-15,18,28-29,35H,3-4,12,16-17,19-20,34H2,1-2H3,(H,36,37)/t28-,29+/m0/s1
• InChIKey: ATYCYIHJSSIPNV-URLMMPGGSA-N
• XLogP: 4.48
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate (CID 69322961) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate is CCCNC(=O)Cc1ccccc1C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate?

The InChIKey is ATYCYIHJSSIPNV-URLMMPGGSA-N. The full InChI is InChI=1S/C31H37F2N3O3/c1-3-12-36-30(37)17-24-10-5-6-11-27(24)31(38)39-29(20-35-19-22-9-7-8-21(4-2)13-22)28(34)16-23-14-25(32)18-26(33)15-23/h5-11,13-15,18,28-29,35H,3-4,12,16-17,19-20,34H2,1-2H3,(H,36,37)/t28-,29+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate has a molecular weight of 537.65 g/mol, XLogP of 4.48, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate is sourced from PubChem (CID 69322961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).