[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate

C34H43F2N3O6S — CID 58998881

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 58998881) has the molecular formula C34H43F2N3O6S and a molecular weight of 659.80 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 58998881
• Molecular Formula: C34H43F2N3O6S
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.28
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CCCCS(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C34H43F2N3O6S/c1-3-5-14-46(42,43)23-31(39-34(41)44-22-25-10-7-6-8-11-25)33(40)45-32(21-38-20-26-13-9-12-24(4-2)15-26)30(37)18-27-16-28(35)19-29(36)17-27/h6-13,15-17,19,30-32,38H,3-5,14,18,20-23,37H2,1-2H3,(H,39,41)/t30-,31?,32+/m0/s1
• InChIKey: HBNYJHIZPRWCKT-HRFHJXJKSA-N
• XLogP: 4.61
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.80
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate (CID 58998881) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate is CCCCS(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=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] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is HBNYJHIZPRWCKT-HRFHJXJKSA-N. The full InChI is InChI=1S/C34H43F2N3O6S/c1-3-5-14-46(42,43)23-31(39-34(41)44-22-25-10-7-6-8-11-25)33(40)45-32(21-38-20-26-13-9-12-24(4-2)15-26)30(37)18-27-16-28(35)19-29(36)17-27/h6-13,15-17,19,30-32,38H,3-5,14,18,20-23,37H2,1-2H3,(H,39,41)/t30-,31?,32+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 659.80 g/mol, XLogP of 4.61, 18 rotatable bonds, 3 hydrogen bond donors, and 8 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] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58998881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).