(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid

C26H23ClN2O4 — CID 118299490

IUPAC(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23ClN2O4/c27-20-13-7-8-17(16-20)14-15-21-23(25(31)32)29(24(21)30)26(33)28-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,16,21-23H,14-15H2,(H,28,33)(H,31,32)/t21-,23+/m1/s1
InChIKeyBSUNYKCHUGPIBD-GGAORHGYSA-N
MW462.93 g/mol
LogP4.68
Rot. Bonds7

About (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299490) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299490
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23ClN2O4/c27-20-13-7-8-17(16-20)14-15-21-23(25(31)32)29(24(21)30)26(33)28-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,16,21-23H,14-15H2,(H,28,33)(H,31,32)/t21-,23+/m1/s1
InChIKeyBSUNYKCHUGPIBD-GGAORHGYSA-N
XLogP4.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 118299484
3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 174178764
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid
CID 144899811
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 123426541
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299489
N-benzhydryl-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108867549
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
(2S,3R)-N-benzhydryl-2-[(1R)-1-hydroxyethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-1-carboxamide
CID 147307261
1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea
CID 139913480

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid (CID 118299490) is (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is BSUNYKCHUGPIBD-GGAORHGYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c27-20-13-7-8-17(16-20)14-15-21-23(25(31)32)29(24(21)30)26(33)28-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,16,21-23H,14-15H2,(H,28,33)(H,31,32)/t21-,23+/m1/s1.
What are the key properties of (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 462.93 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).