tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate

C16H22N2O4S — CID 59460580

IUPACtert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4S/c1-11(2)14(15(19)22-16(3,4)5)18-23(20,21)13-8-6-12(10-17)7-9-13/h6-9,11,14,18H,1-5H3/t14-/m0/s1
InChIKeyDLVMLWNNNQWLHO-AWEZNQCLSA-N
MW338.43 g/mol
LogP2.20
Rot. Bonds5

About tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate

tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 59460580) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID59460580
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Nametert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4S/c1-11(2)14(15(19)22-16(3,4)5)18-23(20,21)13-8-6-12(10-17)7-9-13/h6-9,11,14,18H,1-5H3/t14-/m0/s1
InChIKeyDLVMLWNNNQWLHO-AWEZNQCLSA-N
XLogP2.20
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041
tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 59461671
tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
CID 129410336
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022
tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
CID 68877307
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
CID 12042322
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate (CID 59460580) is tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is DLVMLWNNNQWLHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11(2)14(15(19)22-16(3,4)5)18-23(20,21)13-8-6-12(10-17)7-9-13/h6-9,11,14,18H,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 338.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 59460580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).