tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C17H27NO4S — CID 14666516

IUPACtert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO4S/c1-12(2)11-15(16(19)22-17(4,5)6)18-23(20,21)14-9-7-13(3)8-10-14/h7-10,12,15,18H,11H2,1-6H3
InChIKeyHHYOSZFXJNEHBM-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 14666516) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID14666516
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Nametert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO4S/c1-12(2)11-15(16(19)22-17(4,5)6)18-23(20,21)14-9-7-13(3)8-10-14/h7-10,12,15,18H,11H2,1-6H3
InChIKeyHHYOSZFXJNEHBM-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
CID 67589850
tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate
CID 162404971
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878247
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 14666516) is tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is HHYOSZFXJNEHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-12(2)11-15(16(19)22-17(4,5)6)18-23(20,21)14-9-7-13(3)8-10-14/h7-10,12,15,18H,11H2,1-6H3.
What are the key properties of tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 341.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 14666516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).