(2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid

C20H21NO3 — CID 56642677

IUPAC(2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H21NO3/c1-14-8-10-17(11-9-14)13-21-18(22)15(2)20(21,19(23)24)12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyZJMBVUADWIULGV-QRWLVFNGSA-N
MW323.39 g/mol
LogP3.04
Rot. Bonds5

About (2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 56642677) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID56642677
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H21NO3/c1-14-8-10-17(11-9-14)13-21-18(22)15(2)20(21,19(23)24)12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyZJMBVUADWIULGV-QRWLVFNGSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.04
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-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid (CID 56642677) is (2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid is Cc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is ZJMBVUADWIULGV-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-8-10-17(11-9-14)13-21-18(22)15(2)20(21,19(23)24)12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,23,24)/t15-,20+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-3-methyl-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 3.04, 5 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-1-[(4-methylphenyl)methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 56642677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).