2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid

C35H41FN2O8S — CID 46204602

About 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 46204602) has the molecular formula C35H41FN2O8S and a molecular weight of 668.78 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
• PubChem CID: 46204602
• Molecular Formula: C35H41FN2O8S
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.26
• IUPAC Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
• SMILES: CS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C35H41FN2O8S/c1-47(45,46)37-22-3-2-5-23-10-18-28(19-11-23)38-32(29(33(38)40)20-21-31(39)25-14-16-27(36)17-15-25)26-12-8-24(9-13-26)6-4-7-30(34(41)42)35(43)44/h8-19,29-32,37,39H,2-7,20-22H2,1H3,(H,41,42)(H,43,44)/t29-,31+,32-/m1/s1
• InChIKey: AAMJLPKBQUELAZ-YZRKUJAWSA-N
• XLogP: 5.02
• TPSA: 161.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

The IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (CID 46204602) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid.

What is the SMILES notation for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

The canonical SMILES for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is CS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

The InChIKey is AAMJLPKBQUELAZ-YZRKUJAWSA-N. The full InChI is InChI=1S/C35H41FN2O8S/c1-47(45,46)37-22-3-2-5-23-10-18-28(19-11-23)38-32(29(33(38)40)20-21-31(39)25-14-16-27(36)17-15-25)26-12-8-24(9-13-26)6-4-7-30(34(41)42)35(43)44/h8-19,29-32,37,39H,2-7,20-22H2,1H3,(H,41,42)(H,43,44)/t29-,31+,32-/m1/s1.

What are the key properties of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 668.78 g/mol, XLogP of 5.02, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 46204602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).