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

C34H38FNO8S — CID 46202331

IUPAC2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
SMILESCS(=O)(=O)CCCc1ccc(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/C34H38FNO8S/c1-45(43,44)21-3-5-23-9-17-27(18-10-23)36-31(28(32(36)38)19-20-30(37)24-13-15-26(35)16-14-24)25-11-7-22(8-12-25)4-2-6-29(33(39)40)34(41)42/h7-18,28-31,37H,2-6,19-21H2,1H3,(H,39,40)(H,41,42)/t28-,30+,31-/m1/s1
InChIKeyJBCCCBMNJJBSFY-WEAWZCMZSA-N
MW639.74 g/mol
LogP5.13
Rot. Bonds16

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

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 46202331) has the molecular formula C34H38FNO8S and a molecular weight of 639.74 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
PubChem CID46202331
Molecular FormulaC34H38FNO8S
Molecular Weight639.74 g/mol
Exact Mass639.23
IUPAC Name2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
SMILESCS(=O)(=O)CCCc1ccc(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/C34H38FNO8S/c1-45(43,44)21-3-5-23-9-17-27(18-10-23)36-31(28(32(36)38)19-20-30(37)24-13-15-26(35)16-14-24)25-11-7-22(8-12-25)4-2-6-29(33(39)40)34(41)42/h7-18,28-31,37H,2-6,19-21H2,1H3,(H,39,40)(H,41,42)/t28-,30+,31-/m1/s1
InChIKeyJBCCCBMNJJBSFY-WEAWZCMZSA-N
XLogP5.13
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (CID 46202331) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is CS(=O)(=O)CCCc1ccc(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-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?
The InChIKey is JBCCCBMNJJBSFY-WEAWZCMZSA-N. The full InChI is InChI=1S/C34H38FNO8S/c1-45(43,44)21-3-5-23-9-17-27(18-10-23)36-31(28(32(36)38)19-20-30(37)24-13-15-26(35)16-14-24)25-11-7-22(8-12-25)4-2-6-29(33(39)40)34(41)42/h7-18,28-31,37H,2-6,19-21H2,1H3,(H,39,40)(H,41,42)/t28-,30+,31-/m1/s1.
What are the key properties of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?
2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 639.74 g/mol, XLogP of 5.13, 16 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-(3-methylsulfonylpropyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 46202331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).