(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid

C20H21NO3 — CID 56642809

IUPAC(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(CCc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO3/c1-15-18(22)21(13-12-16-8-4-2-5-9-16)20(15,19(23)24)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyNERUBUQAKLHMHJ-QRWLVFNGSA-N
MW323.39 g/mol
LogP2.77
Rot. Bonds6

About (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid

(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid (PubChem CID 56642809) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid
PubChem CID56642809
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(CCc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO3/c1-15-18(22)21(13-12-16-8-4-2-5-9-16)20(15,19(23)24)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyNERUBUQAKLHMHJ-QRWLVFNGSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid (CID 56642809) is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid is C[C@@H]1C(=O)N(CCc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid?
The InChIKey is NERUBUQAKLHMHJ-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H21NO3/c1-15-18(22)21(13-12-16-8-4-2-5-9-16)20(15,19(23)24)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,23,24)/t15-,20+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 56642809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).