2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride

C18H37ClN2O5S2 — CID 161185157

IUPAC2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride
SMILESCC(C)(C)C=O.COC(=O)C(N)CS.COC(=O)C1CSC(C(C)(C)C)N1.Cl
InChIInChI=1S/C9H17NO2S.C5H10O.C4H9NO2S.ClH/c1-9(2,3)8-10-6(5-13-8)7(11)12-4;1-5(2,3)4-6;1-7-4(6)3(5)2-8;/h6,8,10H,5H2,1-4H3;4H,1-3H3;3,8H,2,5H2,1H3;1H
InChIKeyUAXLZOHGXSMYTD-UHFFFAOYSA-N
MW461.09 g/mol
LogP2.31
Rot. Bonds3

About 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride

2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride (PubChem CID 161185157) has the molecular formula C18H37ClN2O5S2 and a molecular weight of 461.09 g/mol. Its IUPAC name is 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride
PubChem CID161185157
Molecular FormulaC18H37ClN2O5S2
Molecular Weight461.09 g/mol
Exact Mass460.18
IUPAC Name2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride
SMILESCC(C)(C)C=O.COC(=O)C(N)CS.COC(=O)C1CSC(C(C)(C)C)N1.Cl
InChIInChI=1S/C9H17NO2S.C5H10O.C4H9NO2S.ClH/c1-9(2,3)8-10-6(5-13-8)7(11)12-4;1-5(2,3)4-6;1-7-4(6)3(5)2-8;/h6,8,10H,5H2,1-4H3;4H,1-3H3;3,8H,2,5H2,1H3;1H
InChIKeyUAXLZOHGXSMYTD-UHFFFAOYSA-N
XLogP2.31
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.09
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 10921607
methyl (4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 11542981
methyl (2R,4R)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 101131848
dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 28775163
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone
CID 59050222
methyl 5-tert-butylthiomorpholine-3-carboxylate
CID 65170978
methyl (2S,4R)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 101131834
tert-butyl N-(2-oxoethyl)carbamate;methyl (4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 158212043
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate
CID 160601879
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride?
The IUPAC name of 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride (CID 161185157) is 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride.
What is the SMILES notation for 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride?
The canonical SMILES for 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride is CC(C)(C)C=O.COC(=O)C(N)CS.COC(=O)C1CSC(C(C)(C)C)N1.Cl.
What is the InChIKey of 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride?
The InChIKey is UAXLZOHGXSMYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S.C5H10O.C4H9NO2S.ClH/c1-9(2,3)8-10-6(5-13-8)7(11)12-4;1-5(2,3)4-6;1-7-4(6)3(5)2-8;/h6,8,10H,5H2,1-4H3;4H,1-3H3;3,8H,2,5H2,1H3;1H.
What are the key properties of 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride?
2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride has a molecular weight of 461.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 161185157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).