(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid

C22H25NO4 — CID 56642805

IUPAC(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid
SMILESCCCOc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-3-13-27-19-11-9-18(10-12-19)15-23-20(24)16(2)22(23,21(25)26)14-17-7-5-4-6-8-17/h4-12,16H,3,13-15H2,1-2H3,(H,25,26)/t16-,22+/m1/s1
InChIKeyLEVNFXGWXQMAAN-ZHRRBRCNSA-N
MW367.45 g/mol
LogP3.52
Rot. Bonds8

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

(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid (PubChem CID 56642805) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid
PubChem CID56642805
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid
SMILESCCCOc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-3-13-27-19-11-9-18(10-12-19)15-23-20(24)16(2)22(23,21(25)26)14-17-7-5-4-6-8-17/h4-12,16H,3,13-15H2,1-2H3,(H,25,26)/t16-,22+/m1/s1
InChIKeyLEVNFXGWXQMAAN-ZHRRBRCNSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid (CID 56642805) is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid is CCCOc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid?
The InChIKey is LEVNFXGWXQMAAN-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-13-27-19-11-9-18(10-12-19)15-23-20(24)16(2)22(23,21(25)26)14-17-7-5-4-6-8-17/h4-12,16H,3,13-15H2,1-2H3,(H,25,26)/t16-,22+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 56642805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).