benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate

C22H28N2O5S — CID 55350464

IUPACbenzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O5S/c1-16(2)13-20(24-30(27,28)19-11-9-17(3)10-12-19)22(26)23-14-21(25)29-15-18-7-5-4-6-8-18/h4-12,16,20,24H,13-15H2,1-3H3,(H,23,26)
InChIKeyATAGBGKHOWGBET-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.55
Rot. Bonds10

About benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate

benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate (PubChem CID 55350464) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
PubChem CID55350464
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namebenzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O5S/c1-16(2)13-20(24-30(27,28)19-11-9-17(3)10-12-19)22(26)23-14-21(25)29-15-18-7-5-4-6-8-18/h4-12,16,20,24H,13-15H2,1-3H3,(H,23,26)
InChIKeyATAGBGKHOWGBET-UHFFFAOYSA-N
XLogP2.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide
CID 55431403
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pentanamide
CID 55748591
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
CID 15461800
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
CID 15518378
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate (CID 55350464) is benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate?
The InChIKey is ATAGBGKHOWGBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16(2)13-20(24-30(27,28)19-11-9-17(3)10-12-19)22(26)23-14-21(25)29-15-18-7-5-4-6-8-18/h4-12,16,20,24H,13-15H2,1-3H3,(H,23,26).
What are the key properties of benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate?
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate has a molecular weight of 432.54 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate is sourced from PubChem (CID 55350464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).