4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid

C26H31FN2O5 — CID 18652818

IUPAC4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O)c(F)c1)c1ccc(C)cc1
InChIInChI=1S/C26H31FN2O5/c1-5-8-21(17-11-9-16(4)10-12-17)28-25(33)29-23(32)26(6-2,7-3)24(29)34-18-13-14-19(22(30)31)20(27)15-18/h9-15,21,24H,5-8H2,1-4H3,(H,28,33)(H,30,31)/t21-,24+/m1/s1
InChIKeyRTRDVUPMPBEJMX-QPPBQGQZSA-N
MW470.54 g/mol
LogP5.44
Rot. Bonds9

About 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid

4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid (PubChem CID 18652818) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid
PubChem CID18652818
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O)c(F)c1)c1ccc(C)cc1
InChIInChI=1S/C26H31FN2O5/c1-5-8-21(17-11-9-16(4)10-12-17)28-25(33)29-23(32)26(6-2,7-3)24(29)34-18-13-14-19(22(30)31)20(27)15-18/h9-15,21,24H,5-8H2,1-4H3,(H,28,33)(H,30,31)/t21-,24+/m1/s1
InChIKeyRTRDVUPMPBEJMX-QPPBQGQZSA-N
XLogP5.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
CID 53322017
L 680833
CID 196813
4-(1-((Bis(4-methylphenyl)methyl)carbamoyl)-3-(2-ethoxybenzyl)-4-oxoazetidine-2-yloxy)benzoic acid
CID 10438160
4-((2R,3R)-1-Benzylcarbamoyl-3-methyl-4-oxo-azetidin-2-yloxy)-benzoic acid
CID 479059
4-((2R,3R)-1-Benzylcarbamoyl-3-ethyl-4-oxo-azetidin-2-yloxy)-benzoic acid
CID 479061
(2R,3R)-N-benzyl-2-[4-(2,2-dimethylpropanoyl)phenoxy]-3-methyl-4-oxoazetidine-1-carboxamide
CID 44347792
4-((4-Carboxyphenyl)oxy)-3,3-diethyl-1-(((phenylmethyl)amino)carbonyl)-2-azetidinone
CID 132583
4-[(2S,3R)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid
CID 9977181
4-((R)-1-Isopropylcarbamoyl-4-oxo-azetidin-2-yloxy)-benzoic acid
CID 478972
4-((R)-4-Oxo-1-phenylcarbamoyl-azetidin-2-yloxy)-benzoic acid
CID 478973
4-((R)-1-Benzylcarbamoyl-4-oxo-azetidin-2-yloxy)-benzoic acid
CID 478974
4-((2R,3S)-1-Benzylcarbamoyl-3-methyl-4-oxo-azetidin-2-yloxy)-benzoic acid
CID 478975

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid?
The IUPAC name of 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid (CID 18652818) is 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid is CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O)c(F)c1)c1ccc(C)cc1.
What is the InChIKey of 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid?
The InChIKey is RTRDVUPMPBEJMX-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-5-8-21(17-11-9-16(4)10-12-17)28-25(33)29-23(32)26(6-2,7-3)24(29)34-18-13-14-19(22(30)31)20(27)15-18/h9-15,21,24H,5-8H2,1-4H3,(H,28,33)(H,30,31)/t21-,24+/m1/s1.
What are the key properties of 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid?
4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid has a molecular weight of 470.54 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid is sourced from PubChem (CID 18652818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).