tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid

C84H125BrF2N8O23S2 — CID 163874666

About tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid

tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid (PubChem CID 163874666) has the molecular formula C84H125BrF2N8O23S2 and a molecular weight of 1796.99 g/mol. Its IUPAC name is tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid
• PubChem CID: 163874666
• Molecular Formula: C84H125BrF2N8O23S2
• Molecular Weight: 1796.99 g/mol
• Exact Mass: 1794.75
• IUPAC Name: tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCBr.CC(C)(C)OC(=O)CCOCCO.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCC(=O)O)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C35H49FN4O8S.C31H41FN4O8S.C9H17BrO3.C9H18O4/c1-21-28(49-20-38-21)22-8-9-23(26(16-22)47-15-14-46-13-10-27(42)48-34(5,6)7)18-37-30(43)25-17-24(41)19-40(25)31(44)29(33(2,3)4)39-32(45)35(36)11-12-35;1-18-25(45-17-34-18)19-5-6-20(23(13-19)44-12-11-43-10-7-24(38)39)15-33-27(40)22-14-21(37)16-36(22)28(41)26(30(2,3)4)35-29(42)31(32)8-9-31;2*1-9(2,3)13-8(11)4-6-12-7-5-10/h8-9,16,20,24-25,29,41H,10-15,17-19H2,1-7H3,(H,37,43)(H,39,45);5-6,13,17,21-22,26,37H,7-12,14-16H2,1-4H3,(H,33,40)(H,35,42)(H,38,39);4-7H2,1-3H3;10H,4-7H2,1-3H3/t24-,25+,29-;21-,22+,26-;;/m11../s1
• InChIKey: PNVJFYHLXFIWBP-HZGYCRIXSA-N
• XLogP: 9.31
• TPSA: 415.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.99
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid?

The IUPAC name of tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid (CID 163874666) is tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid.

What is the SMILES notation for tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid?

The canonical SMILES for tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid is CC(C)(C)OC(=O)CCOCCBr.CC(C)(C)OC(=O)CCOCCO.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCC(=O)O)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid?

The InChIKey is PNVJFYHLXFIWBP-HZGYCRIXSA-N. The full InChI is InChI=1S/C35H49FN4O8S.C31H41FN4O8S.C9H17BrO3.C9H18O4/c1-21-28(49-20-38-21)22-8-9-23(26(16-22)47-15-14-46-13-10-27(42)48-34(5,6)7)18-37-30(43)25-17-24(41)19-40(25)31(44)29(33(2,3)4)39-32(45)35(36)11-12-35;1-18-25(45-17-34-18)19-5-6-20(23(13-19)44-12-11-43-10-7-24(38)39)15-33-27(40)22-14-21(37)16-36(22)28(41)26(30(2,3)4)35-29(42)31(32)8-9-31;2*1-9(2,3)13-8(11)4-6-12-7-5-10/h8-9,16,20,24-25,29,41H,10-15,17-19H2,1-7H3,(H,37,43)(H,39,45);5-6,13,17,21-22,26,37H,7-12,14-16H2,1-4H3,(H,33,40)(H,35,42)(H,38,39);4-7H2,1-3H3;10H,4-7H2,1-3H3/t24-,25+,29-;21-,22+,26-;;/m11../s1.

What are the key properties of tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid?

tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid has a molecular weight of 1796.99 g/mol, XLogP of 9.31, 38 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-bromoethoxy)propanoate;tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]propanoic acid is sourced from PubChem (CID 163874666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).