benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate

C22H25NO5S — CID 57138936

IUPACbenzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@H](CC(C)C)[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO5S/c1-15(2)13-19-20(22(25)28-14-17-7-5-4-6-8-17)23(21(19)24)29(26,27)18-11-9-16(3)10-12-18/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m1/s1
InChIKeyBPWNZIXGLICCHL-UXHICEINSA-N
MW415.51 g/mol
LogP3.30
Rot. Bonds7

About benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate

benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate (PubChem CID 57138936) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate
PubChem CID57138936
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namebenzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@H](CC(C)C)[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO5S/c1-15(2)13-19-20(22(25)28-14-17-7-5-4-6-8-17)23(21(19)24)29(26,27)18-11-9-16(3)10-12-18/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m1/s1
InChIKeyBPWNZIXGLICCHL-UXHICEINSA-N
XLogP3.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate (CID 57138936) is benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C(=O)[C@H](CC(C)C)[C@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is BPWNZIXGLICCHL-UXHICEINSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-15(2)13-19-20(22(25)28-14-17-7-5-4-6-8-17)23(21(19)24)29(26,27)18-11-9-16(3)10-12-18/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate?
benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 57138936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).