(2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate

C17H32N2O6S2 — CID 67631467

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)C1N(C(=O)OC(C)(C)C)CSC1(C)C.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C12H21NO4S.C5H11NO2S/c1-11(2,3)17-10(15)13-7-18-12(4,5)8(13)9(14)16-6;1-9-3-2-4(6)5(7)8/h8H,7H2,1-6H3;4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyPOMWWHAHUHQXGN-VWMHFEHESA-N
MW424.59 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate

(2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 67631467) has the molecular formula C17H32N2O6S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID67631467
Molecular FormulaC17H32N2O6S2
Molecular Weight424.59 g/mol
Exact Mass424.17
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)C1N(C(=O)OC(C)(C)C)CSC1(C)C.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C12H21NO4S.C5H11NO2S/c1-11(2,3)17-10(15)13-7-18-12(4,5)8(13)9(14)16-6;1-9-3-2-4(6)5(7)8/h8H,7H2,1-6H3;4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyPOMWWHAHUHQXGN-VWMHFEHESA-N
XLogP2.40
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate with MolForge

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Related Compounds

(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 17040129
tert-butyl (4S)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 101051615
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate
CID 66828744
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356
tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate
CID 11325452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (CID 67631467) is (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is COC(=O)C1N(C(=O)OC(C)(C)C)CSC1(C)C.CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is POMWWHAHUHQXGN-VWMHFEHESA-N. The full InChI is InChI=1S/C12H21NO4S.C5H11NO2S/c1-11(2,3)17-10(15)13-7-18-12(4,5)8(13)9(14)16-6;1-9-3-2-4(6)5(7)8/h8H,7H2,1-6H3;4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
(2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 424.59 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;3-O-tert-butyl 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 67631467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).