[(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one

C33H41FN2O6S — CID 143721596

IUPAC[(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one
SMILESCC[C@H](OC(C)=O)c1ccc(F)cc1.CSNCCCc1ccc(N2C(=O)CC2c2ccc(C(O)(CO)CO)cc2)cc1
InChIInChI=1S/C22H28N2O4S.C11H13FO2/c1-29-23-12-2-3-16-4-10-19(11-5-16)24-20(13-21(24)27)17-6-8-18(9-7-17)22(28,14-25)15-26;1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h4-11,20,23,25-26,28H,2-3,12-15H2,1H3;4-7,11H,3H2,1-2H3/t;11-/m.0/s1
InChIKeyOBVYKYDXYUTHML-WUSPCOQVSA-N
MW612.76 g/mol
LogP4.98
Rot. Bonds13

About [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one

[(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one (PubChem CID 143721596) has the molecular formula C33H41FN2O6S and a molecular weight of 612.76 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one
PubChem CID143721596
Molecular FormulaC33H41FN2O6S
Molecular Weight612.76 g/mol
Exact Mass612.27
IUPAC Name[(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one
SMILESCC[C@H](OC(C)=O)c1ccc(F)cc1.CSNCCCc1ccc(N2C(=O)CC2c2ccc(C(O)(CO)CO)cc2)cc1
InChIInChI=1S/C22H28N2O4S.C11H13FO2/c1-29-23-12-2-3-16-4-10-19(11-5-16)24-20(13-21(24)27)17-6-8-18(9-7-17)22(28,14-25)15-26;1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h4-11,20,23,25-26,28H,2-3,12-15H2,1H3;4-7,11H,3H2,1-2H3/t;11-/m.0/s1
InChIKeyOBVYKYDXYUTHML-WUSPCOQVSA-N
XLogP4.98
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)propyl acetate;[1-hydroxy-2-(hydroxymethyl)-4-[4-[1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]butan-2-yl] acetate
CID 145489903
4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721504
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721518
1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721615
1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate
CID 143721623
(4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one;(1S)-1-(4-fluorophenyl)propan-1-ol
CID 143251553
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one
CID 143721519
[1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 143721571
[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 68657061
[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 70829974
1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
CID 143669022
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one;1-(4-fluorophenyl)propan-1-one
CID 145351703

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one?
The IUPAC name of [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one (CID 143721596) is [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one is CC[C@H](OC(C)=O)c1ccc(F)cc1.CSNCCCc1ccc(N2C(=O)CC2c2ccc(C(O)(CO)CO)cc2)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one?
The InChIKey is OBVYKYDXYUTHML-WUSPCOQVSA-N. The full InChI is InChI=1S/C22H28N2O4S.C11H13FO2/c1-29-23-12-2-3-16-4-10-19(11-5-16)24-20(13-21(24)27)17-6-8-18(9-7-17)22(28,14-25)15-26;1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h4-11,20,23,25-26,28H,2-3,12-15H2,1H3;4-7,11H,3H2,1-2H3/t;11-/m.0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one?
[(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one has a molecular weight of 612.76 g/mol, XLogP of 4.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one is sourced from PubChem (CID 143721596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).