4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid

C28H36N2O5 — CID 70092808

IUPAC4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid
SMILESCCCN(Cc1ccc(C)cc1)C(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1cc(C)c(C(=O)O)c(C)c1
InChIInChI=1S/C28H36N2O5/c1-7-14-29(17-21-12-10-18(4)11-13-21)27(34)30-25(33)28(8-2,9-3)26(30)35-22-15-19(5)23(24(31)32)20(6)16-22/h10-13,15-16,26H,7-9,14,17H2,1-6H3,(H,31,32)/t26-/m0/s1
InChIKeyUAJDDFGFYMDOPE-SANMLTNESA-N
MW480.61 g/mol
LogP5.70
Rot. Bonds9

About 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid

4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid (PubChem CID 70092808) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid
PubChem CID70092808
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid
SMILESCCCN(Cc1ccc(C)cc1)C(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1cc(C)c(C(=O)O)c(C)c1
InChIInChI=1S/C28H36N2O5/c1-7-14-29(17-21-12-10-18(4)11-13-21)27(34)30-25(33)28(8-2,9-3)26(30)35-22-15-19(5)23(24(31)32)20(6)16-22/h10-13,15-16,26H,7-9,14,17H2,1-6H3,(H,31,32)/t26-/m0/s1
InChIKeyUAJDDFGFYMDOPE-SANMLTNESA-N
XLogP5.70
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid (CID 70092808) is 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid is CCCN(Cc1ccc(C)cc1)C(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1cc(C)c(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid?
The InChIKey is UAJDDFGFYMDOPE-SANMLTNESA-N. The full InChI is InChI=1S/C28H36N2O5/c1-7-14-29(17-21-12-10-18(4)11-13-21)27(34)30-25(33)28(8-2,9-3)26(30)35-22-15-19(5)23(24(31)32)20(6)16-22/h10-13,15-16,26H,7-9,14,17H2,1-6H3,(H,31,32)/t26-/m0/s1.
What are the key properties of 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid?
4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid has a molecular weight of 480.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid is sourced from PubChem (CID 70092808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).