2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid

C37H44FNO9S — CID 46202665

IUPAC2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid
SMILESCS(=O)(=O)CCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(O)(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C37H44FNO9S/c1-49(47,48)24-5-3-2-4-7-25-11-19-30(20-12-25)39-33(31(34(39)41)21-22-32(40)27-15-17-29(38)18-16-27)28-13-9-26(10-14-28)8-6-23-37(46,35(42)43)36(44)45/h9-20,31-33,40,46H,2-8,21-24H2,1H3,(H,42,43)(H,44,45)/t31-,32+,33-/m1/s1
InChIKeyQKJAORGQZMPRQO-XKKJXBDVSA-N
MW697.82 g/mol
LogP5.41
Rot. Bonds19

About 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid (PubChem CID 46202665) has the molecular formula C37H44FNO9S and a molecular weight of 697.82 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid.

Molecular Properties

Compound Name2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid
PubChem CID46202665
Molecular FormulaC37H44FNO9S
Molecular Weight697.82 g/mol
Exact Mass697.27
IUPAC Name2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid
SMILESCS(=O)(=O)CCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(O)(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C37H44FNO9S/c1-49(47,48)24-5-3-2-4-7-25-11-19-30(20-12-25)39-33(31(34(39)41)21-22-32(40)27-15-17-29(38)18-16-27)28-13-9-26(10-14-28)8-6-23-37(46,35(42)43)36(44)45/h9-20,31-33,40,46H,2-8,21-24H2,1H3,(H,42,43)(H,44,45)/t31-,32+,33-/m1/s1
InChIKeyQKJAORGQZMPRQO-XKKJXBDVSA-N
XLogP5.41
TPSA169.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.82
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid?
The IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid (CID 46202665) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid.
What is the SMILES notation for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid?
The canonical SMILES for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid is CS(=O)(=O)CCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(O)(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-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid?
The InChIKey is QKJAORGQZMPRQO-XKKJXBDVSA-N. The full InChI is InChI=1S/C37H44FNO9S/c1-49(47,48)24-5-3-2-4-7-25-11-19-30(20-12-25)39-33(31(34(39)41)21-22-32(40)27-15-17-29(38)18-16-27)28-13-9-26(10-14-28)8-6-23-37(46,35(42)43)36(44)45/h9-20,31-33,40,46H,2-8,21-24H2,1H3,(H,42,43)(H,44,45)/t31-,32+,33-/m1/s1.
What are the key properties of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid?
2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid has a molecular weight of 697.82 g/mol, XLogP of 5.41, 19 rotatable bonds, 4 hydrogen bond donors, and 7 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-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]-2-hydroxypropanedioic acid is sourced from PubChem (CID 46202665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).