[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C29H31F2N5O2S — CID 140519223

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 140519223) has the molecular formula C29H31F2N5O2S and a molecular weight of 551.66 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• PubChem CID: 140519223
• Molecular Formula: C29H31F2N5O2S
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.22
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• SMILES: CCc1cccc(CNC[C@@H](OC(=O)CSc2nncn2-c2ccccc2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C29H31F2N5O2S/c1-2-20-7-6-8-21(11-20)16-33-17-27(26(32)14-22-12-23(30)15-24(31)13-22)38-28(37)18-39-29-35-34-19-36(29)25-9-4-3-5-10-25/h3-13,15,19,26-27,33H,2,14,16-18,32H2,1H3/t26-,27+/m0/s1
• InChIKey: KAUSSUQZYMPLEV-RRPNLBNLSA-N
• XLogP: 4.47
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
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] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 140519223) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCc1cccc(CNC[C@@H](OC(=O)CSc2nncn2-c2ccccc2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The InChIKey is KAUSSUQZYMPLEV-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H31F2N5O2S/c1-2-20-7-6-8-21(11-20)16-33-17-27(26(32)14-22-12-23(30)15-24(31)13-22)38-28(37)18-39-29-35-34-19-36(29)25-9-4-3-5-10-25/h3-13,15,19,26-27,33H,2,14,16-18,32H2,1H3/t26-,27+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 551.66 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 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] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 140519223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).