tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate

C13H22N2O4S2 — CID 166241522

IUPACtert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate
SMILESCC(C)C(CNS(=O)(=O)c1cscn1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4S2/c1-9(2)10(12(16)19-13(3,4)5)6-15-21(17,18)11-7-20-8-14-11/h7-10,15H,6H2,1-5H3
InChIKeyUKCZHYFMNAZOJE-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate

tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate (PubChem CID 166241522) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate
PubChem CID166241522
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Nametert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate
SMILESCC(C)C(CNS(=O)(=O)c1cscn1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4S2/c1-9(2)10(12(16)19-13(3,4)5)6-15-21(17,18)11-7-20-8-14-11/h7-10,15H,6H2,1-5H3
InChIKeyUKCZHYFMNAZOJE-UHFFFAOYSA-N
XLogP2.04
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 97254652
tert-butyl N-[2-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate
CID 107248411
tert-butyl N-[2-(1,3-thiazol-4-ylmethylamino)propyl]carbamate
CID 103389967
tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate
CID 11781293
3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65226370
tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate
CID 59016358
2-(1,3-thiazol-4-ylsulfonylamino)benzene-1,3-dicarboxamide
CID 90791952
tert-butyl N-[2-hydroxy-3-(pyridin-2-ylsulfonylamino)propyl]carbamate
CID 58981687
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
tert-butyl N-[(2S,3S)-3-hydroxy-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate
CID 58981690
tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate
CID 107250501
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate?
The IUPAC name of tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate (CID 166241522) is tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate?
The canonical SMILES for tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate is CC(C)C(CNS(=O)(=O)c1cscn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate?
The InChIKey is UKCZHYFMNAZOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-9(2)10(12(16)19-13(3,4)5)6-15-21(17,18)11-7-20-8-14-11/h7-10,15H,6H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate?
tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate has a molecular weight of 334.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[(1,3-thiazol-4-ylsulfonylamino)methyl]butanoate is sourced from PubChem (CID 166241522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).