methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate

C16H25NO4S — CID 7371416

IUPACmethyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H25NO4S/c1-10(2)7-14(16(18)21-6)17-22(19,20)15-12(4)8-11(3)9-13(15)5/h8-10,14,17H,7H2,1-6H3/t14-/m0/s1
InChIKeyJWGHUDRJUJVOTA-AWEZNQCLSA-N
MW327.45 g/mol
LogP2.48
Rot. Bonds6

About methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate

methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate (PubChem CID 7371416) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
PubChem CID7371416
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Namemethyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H25NO4S/c1-10(2)7-14(16(18)21-6)17-22(19,20)15-12(4)8-11(3)9-13(15)5/h8-10,14,17H,7H2,1-6H3/t14-/m0/s1
InChIKeyJWGHUDRJUJVOTA-AWEZNQCLSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate
CID 103100554
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 43624281
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 10046547
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 74226102
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate
CID 18660422
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
CID 24867958

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate (CID 7371416) is methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate is COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate?
The InChIKey is JWGHUDRJUJVOTA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-10(2)7-14(16(18)21-6)17-22(19,20)15-12(4)8-11(3)9-13(15)5/h8-10,14,17H,7H2,1-6H3/t14-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate?
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate has a molecular weight of 327.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 7371416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).