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

C21H23NO3 — CID 56640983

IUPAC(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(CCCc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO3/c1-16-19(23)22(14-8-13-17-9-4-2-5-10-17)21(16,20(24)25)15-18-11-6-3-7-12-18/h2-7,9-12,16H,8,13-15H2,1H3,(H,24,25)/t16-,21+/m1/s1
InChIKeyJFKSPNJNXCFFPD-IERDGZPVSA-N
MW337.42 g/mol
LogP3.16
Rot. Bonds7

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

(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid (PubChem CID 56640983) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid
PubChem CID56640983
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(CCCc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO3/c1-16-19(23)22(14-8-13-17-9-4-2-5-10-17)21(16,20(24)25)15-18-11-6-3-7-12-18/h2-7,9-12,16H,8,13-15H2,1H3,(H,24,25)/t16-,21+/m1/s1
InChIKeyJFKSPNJNXCFFPD-IERDGZPVSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid (CID 56640983) is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid is C[C@@H]1C(=O)N(CCCc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid?
The InChIKey is JFKSPNJNXCFFPD-IERDGZPVSA-N. The full InChI is InChI=1S/C21H23NO3/c1-16-19(23)22(14-8-13-17-9-4-2-5-10-17)21(16,20(24)25)15-18-11-6-3-7-12-18/h2-7,9-12,16H,8,13-15H2,1H3,(H,24,25)/t16-,21+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-3-methyl-4-oxo-1-(3-phenylpropyl)azetidine-2-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 3.16, 7 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-(3-phenylpropyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 56640983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).