tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride

C34H57Cl2NO10S2 — CID 164950660

IUPACtert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride
SMILESC.CC(C)[C@@H]([NH3+])C(=O)OC(C)(C)C.COc1ccc(S(=O)(=O)C[C@@H](C(=O)OC(C)(C)C)C(C)C)cc1.COc1ccc(S(=O)(=O)Cl)cc1.[Cl-]
InChIInChI=1S/C17H26O5S.C9H19NO2.C7H7ClO3S.CH4.ClH/c1-12(2)15(16(18)22-17(3,4)5)11-23(19,20)14-9-7-13(21-6)8-10-14;1-6(2)7(10)8(11)12-9(3,4)5;1-11-6-2-4-7(5-3-6)12(8,9)10;;/h7-10,12,15H,11H2,1-6H3;6-7H,10H2,1-5H3;2-5H,1H3;1H4;1H/t15-;7-;;;/m11.../s1
InChIKeyBDIMCVMQIGZYSY-DLFXYHNVSA-N
MW774.87 g/mol
LogP2.94
Rot. Bonds10

About tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride

tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride (PubChem CID 164950660) has the molecular formula C34H57Cl2NO10S2 and a molecular weight of 774.87 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride
PubChem CID164950660
Molecular FormulaC34H57Cl2NO10S2
Molecular Weight774.87 g/mol
Exact Mass773.28
IUPAC Nametert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride
SMILESC.CC(C)[C@@H]([NH3+])C(=O)OC(C)(C)C.COc1ccc(S(=O)(=O)C[C@@H](C(=O)OC(C)(C)C)C(C)C)cc1.COc1ccc(S(=O)(=O)Cl)cc1.[Cl-]
InChIInChI=1S/C17H26O5S.C9H19NO2.C7H7ClO3S.CH4.ClH/c1-12(2)15(16(18)22-17(3,4)5)11-23(19,20)14-9-7-13(21-6)8-10-14;1-6(2)7(10)8(11)12-9(3,4)5;1-11-6-2-4-7(5-3-6)12(8,9)10;;/h7-10,12,15H,11H2,1-6H3;6-7H,10H2,1-5H3;2-5H,1H3;1H4;1H/t15-;7-;;;/m11.../s1
InChIKeyBDIMCVMQIGZYSY-DLFXYHNVSA-N
XLogP2.94
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate
CID 148807965
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene
CID 65016802
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
N-(3-amino-2,2-dimethylpropyl)-3-(4-methoxyphenyl)sulfonyl-N,2-dimethylpropanamide;hydrochloride
CID 119653460
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate
CID 160725579
tert-butyl 2-(4-methoxyphenyl)sulfinylpropanoate
CID 66338151
(2R)-2-[[3-(4-methoxyphenyl)sulfonyl-2-methylpropanoyl]amino]propanoic acid
CID 119370188

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride?
The IUPAC name of tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride (CID 164950660) is tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride.
What is the SMILES notation for tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride?
The canonical SMILES for tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride is C.CC(C)[C@@H]([NH3+])C(=O)OC(C)(C)C.COc1ccc(S(=O)(=O)C[C@@H](C(=O)OC(C)(C)C)C(C)C)cc1.COc1ccc(S(=O)(=O)Cl)cc1.[Cl-].
What is the InChIKey of tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride?
The InChIKey is BDIMCVMQIGZYSY-DLFXYHNVSA-N. The full InChI is InChI=1S/C17H26O5S.C9H19NO2.C7H7ClO3S.CH4.ClH/c1-12(2)15(16(18)22-17(3,4)5)11-23(19,20)14-9-7-13(21-6)8-10-14;1-6(2)7(10)8(11)12-9(3,4)5;1-11-6-2-4-7(5-3-6)12(8,9)10;;/h7-10,12,15H,11H2,1-6H3;6-7H,10H2,1-5H3;2-5H,1H3;1H4;1H/t15-;7-;;;/m11.../s1.
What are the key properties of tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride?
tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride has a molecular weight of 774.87 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride is sourced from PubChem (CID 164950660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).