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

C37H44FNO8S — CID 46204911

IUPAC2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
SMILESCS(=O)(=O)CCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C37H44FNO8S/c1-48(46,47)24-5-3-2-4-7-25-12-20-30(21-13-25)39-34(31(35(39)41)22-23-33(40)27-16-18-29(38)19-17-27)28-14-10-26(11-15-28)8-6-9-32(36(42)43)37(44)45/h10-21,31-34,40H,2-9,22-24H2,1H3,(H,42,43)(H,44,45)/t31-,33+,34-/m1/s1
InChIKeyJXMAKIRPSYSSMC-PNIVXLCQSA-N
MW681.82 g/mol
LogP6.30
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]propanedioic acid

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 46204911) has the molecular formula C37H44FNO8S and a molecular weight of 681.82 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]propanedioic 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]propanedioic acid
PubChem CID46204911
Molecular FormulaC37H44FNO8S
Molecular Weight681.82 g/mol
Exact Mass681.28
IUPAC Name2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
SMILESCS(=O)(=O)CCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C37H44FNO8S/c1-48(46,47)24-5-3-2-4-7-25-12-20-30(21-13-25)39-34(31(35(39)41)22-23-33(40)27-16-18-29(38)19-17-27)28-14-10-26(11-15-28)8-6-9-32(36(42)43)37(44)45/h10-21,31-34,40H,2-9,22-24H2,1H3,(H,42,43)(H,44,45)/t31-,33+,34-/m1/s1
InChIKeyJXMAKIRPSYSSMC-PNIVXLCQSA-N
XLogP6.30
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propanedioic 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]propanedioic acid (CID 46204911) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)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-(6-methylsulfonylhexyl)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-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is CS(=O)(=O)CCCCCCc1ccc(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-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?
The InChIKey is JXMAKIRPSYSSMC-PNIVXLCQSA-N. The full InChI is InChI=1S/C37H44FNO8S/c1-48(46,47)24-5-3-2-4-7-25-12-20-30(21-13-25)39-34(31(35(39)41)22-23-33(40)27-16-18-29(38)19-17-27)28-14-10-26(11-15-28)8-6-9-32(36(42)43)37(44)45/h10-21,31-34,40H,2-9,22-24H2,1H3,(H,42,43)(H,44,45)/t31-,33+,34-/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]propanedioic acid?
2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 681.82 g/mol, XLogP of 6.30, 19 rotatable bonds, 3 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-(6-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 46204911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).