tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate

C16H28N2O5S2 — CID 22839177

IUPACtert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)C1CSC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5S2/c1-10-18(15(21)23-16(2,3)4)12(9-25-10)13(19)17-11(7-8-24-6)14(20)22-5/h10-12H,7-9H2,1-6H3,(H,17,19)/t10?,11-,12?/m0/s1
InChIKeyDPEFHEWOSBPSOW-CXQJBGSLSA-N
MW392.54 g/mol
LogP2.10
Rot. Bonds6

About tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate

tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate (PubChem CID 22839177) has the molecular formula C16H28N2O5S2 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
PubChem CID22839177
Molecular FormulaC16H28N2O5S2
Molecular Weight392.54 g/mol
Exact Mass392.14
IUPAC Nametert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)C1CSC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5S2/c1-10-18(15(21)23-16(2,3)4)12(9-25-10)13(19)17-11(7-8-24-6)14(20)22-5/h10-12H,7-9H2,1-6H3,(H,17,19)/t10?,11-,12?/m0/s1
InChIKeyDPEFHEWOSBPSOW-CXQJBGSLSA-N
XLogP2.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate (CID 22839177) is tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate is COC(=O)[C@H](CCSC)NC(=O)C1CSC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is DPEFHEWOSBPSOW-CXQJBGSLSA-N. The full InChI is InChI=1S/C16H28N2O5S2/c1-10-18(15(21)23-16(2,3)4)12(9-25-10)13(19)17-11(7-8-24-6)14(20)22-5/h10-12H,7-9H2,1-6H3,(H,17,19)/t10?,11-,12?/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 22839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).