methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate

C18H29NO5S — CID 171616794

IUPACmethylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate
SMILESCc1ccc(CN[C@@H](CCC(C)(C)C)C(=O)OOS(C)(=O)=O)cc1C
InChIInChI=1S/C18H29NO5S/c1-13-7-8-15(11-14(13)2)12-19-16(9-10-18(3,4)5)17(20)23-24-25(6,21)22/h7-8,11,16,19H,9-10,12H2,1-6H3/t16-/m0/s1
InChIKeyAJXPKCUTHUUDRO-INIZCTEOSA-N
MW371.50 g/mol
LogP3.02
Rot. Bonds8

About methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate

methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate (PubChem CID 171616794) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate.

Molecular Properties

Compound Namemethylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate
PubChem CID171616794
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Namemethylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate
SMILESCc1ccc(CN[C@@H](CCC(C)(C)C)C(=O)OOS(C)(=O)=O)cc1C
InChIInChI=1S/C18H29NO5S/c1-13-7-8-15(11-14(13)2)12-19-16(9-10-18(3,4)5)17(20)23-24-25(6,21)22/h7-8,11,16,19H,9-10,12H2,1-6H3/t16-/m0/s1
InChIKeyAJXPKCUTHUUDRO-INIZCTEOSA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
CID 67333166
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
CID 174219512
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid
CID 175558847
5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
CID 175558789
(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
CID 170974045
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate?
The IUPAC name of methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate (CID 171616794) is methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate.
What is the SMILES notation for methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate?
The canonical SMILES for methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate is Cc1ccc(CN[C@@H](CCC(C)(C)C)C(=O)OOS(C)(=O)=O)cc1C.
What is the InChIKey of methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate?
The InChIKey is AJXPKCUTHUUDRO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-13-7-8-15(11-14(13)2)12-19-16(9-10-18(3,4)5)17(20)23-24-25(6,21)22/h7-8,11,16,19H,9-10,12H2,1-6H3/t16-/m0/s1.
What are the key properties of methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate?
methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate has a molecular weight of 371.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate is sourced from PubChem (CID 171616794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).