4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid

C33H30N2O6 — CID 53322017

IUPAC4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCOc1ccccc1C[C@@H]1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H30N2O6/c1-2-40-28-16-10-9-15-25(28)21-27-30(36)35(31(27)41-26-19-17-24(18-20-26)32(37)38)33(39)34-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,27,29,31H,2,21H2,1H3,(H,34,39)(H,37,38)/t27-,31-/m1/s1
InChIKeyJMLCERQHDFMHKR-DLFZDVPBSA-N
MW550.61 g/mol
LogP5.69
Rot. Bonds10

About 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid

4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid (PubChem CID 53322017) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
PubChem CID53322017
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCOc1ccccc1C[C@@H]1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H30N2O6/c1-2-40-28-16-10-9-15-25(28)21-27-30(36)35(31(27)41-26-19-17-24(18-20-26)32(37)38)33(39)34-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,27,29,31H,2,21H2,1H3,(H,34,39)(H,37,38)/t27-,31-/m1/s1
InChIKeyJMLCERQHDFMHKR-DLFZDVPBSA-N
XLogP5.69
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid (CID 53322017) is 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid is CCOc1ccccc1C[C@@H]1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The InChIKey is JMLCERQHDFMHKR-DLFZDVPBSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-2-40-28-16-10-9-15-25(28)21-27-30(36)35(31(27)41-26-19-17-24(18-20-26)32(37)38)33(39)34-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,27,29,31H,2,21H2,1H3,(H,34,39)(H,37,38)/t27-,31-/m1/s1.
What are the key properties of 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid has a molecular weight of 550.61 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 53322017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).