1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C15H27NO4S2 — CID 101031319

IUPAC1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1SCCCS1
InChIInChI=1S/C15H27NO4S2/c1-10(2)12(16-14(18)20-15(3,4)5)13(17)19-9-11-21-7-6-8-22-11/h10-12H,6-9H2,1-5H3,(H,16,18)/t12-/m0/s1
InChIKeyDZYXMEPXAGATNG-LBPRGKRZSA-N
MW349.52 g/mol
LogP3.28
Rot. Bonds5

About 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 101031319) has the molecular formula C15H27NO4S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID101031319
Molecular FormulaC15H27NO4S2
Molecular Weight349.52 g/mol
Exact Mass349.14
IUPAC Name1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1SCCCS1
InChIInChI=1S/C15H27NO4S2/c1-10(2)12(16-14(18)20-15(3,4)5)13(17)19-9-11-21-7-6-8-22-11/h10-12H,6-9H2,1-5H3,(H,16,18)/t12-/m0/s1
InChIKeyDZYXMEPXAGATNG-LBPRGKRZSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 132534782
tert-butyl N-[(2S)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
CID 124585953
tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
CID 124585952
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
CID 81004182
ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15630888
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71472771
tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62414196
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650

Frequently Asked Questions

What is the IUPAC name of 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 101031319) is 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1SCCCS1.
What is the InChIKey of 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is DZYXMEPXAGATNG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27NO4S2/c1-10(2)12(16-14(18)20-15(3,4)5)13(17)19-9-11-21-7-6-8-22-11/h10-12H,6-9H2,1-5H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 349.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 101031319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).