tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate

C16H26N2O4S — CID 59461671

IUPACtert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1CN)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-11(2)14(15(19)22-16(3,4)5)18-23(20,21)13-9-7-6-8-12(13)10-17/h6-9,11,14,18H,10,17H2,1-5H3/t14-/m0/s1
InChIKeyZFGOBKPDRLHBSB-AWEZNQCLSA-N
MW342.46 g/mol
LogP1.79
Rot. Bonds6

About tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 59461671) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID59461671
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Nametert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1CN)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-11(2)14(15(19)22-16(3,4)5)18-23(20,21)13-9-7-6-8-12(13)10-17/h6-9,11,14,18H,10,17H2,1-5H3/t14-/m0/s1
InChIKeyZFGOBKPDRLHBSB-AWEZNQCLSA-N
XLogP1.79
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
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-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide
CID 82945773
tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
CID 104710385
ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
CID 102512584
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067850
tert-butyl (2R)-2-(3,3-dimethylbutylsulfonylamino)-3-methylbutanoate
CID 103773483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate (CID 59461671) is tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1CN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is ZFGOBKPDRLHBSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-11(2)14(15(19)22-16(3,4)5)18-23(20,21)13-9-7-6-8-12(13)10-17/h6-9,11,14,18H,10,17H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 342.46 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 59461671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).