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

C25H23NO3 — CID 56642807

IUPAC(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H23NO3/c1-18-23(27)26(25(18,24(28)29)16-19-8-4-2-5-9-19)17-20-12-14-22(15-13-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,28,29)/t18-,25+/m1/s1
InChIKeyLMGNJGNATLEIBX-CJAUYULYSA-N
MW385.46 g/mol
LogP4.40
Rot. Bonds6

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

(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid (PubChem CID 56642807) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid
PubChem CID56642807
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H23NO3/c1-18-23(27)26(25(18,24(28)29)16-19-8-4-2-5-9-19)17-20-12-14-22(15-13-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,28,29)/t18-,25+/m1/s1
InChIKeyLMGNJGNATLEIBX-CJAUYULYSA-N
XLogP4.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.40
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-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid (CID 56642807) is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid is C[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid?
The InChIKey is LMGNJGNATLEIBX-CJAUYULYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-18-23(27)26(25(18,24(28)29)16-19-8-4-2-5-9-19)17-20-12-14-22(15-13-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,28,29)/t18-,25+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 4.40, 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-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 56642807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).