[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate

C20H31N3O4S — CID 26735238

IUPAC[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
SMILESC[C@H](Sc1ncccc1C(=O)O[C@H](C)C(=O)NC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C20H31N3O4S/c1-12(15(24)22-19(3,4)5)27-18(26)14-10-9-11-21-17(14)28-13(2)16(25)23-20(6,7)8/h9-13H,1-8H3,(H,22,24)(H,23,25)/t12-,13+/m1/s1
InChIKeyLKNDTMKDLBHXCF-OLZOCXBDSA-N
MW409.55 g/mol
LogP2.94
Rot. Bonds6

About [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate (PubChem CID 26735238) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
PubChem CID26735238
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
SMILESC[C@H](Sc1ncccc1C(=O)O[C@H](C)C(=O)NC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C20H31N3O4S/c1-12(15(24)22-19(3,4)5)27-18(26)14-10-9-11-21-17(14)28-13(2)16(25)23-20(6,7)8/h9-13H,1-8H3,(H,22,24)(H,23,25)/t12-,13+/m1/s1
InChIKeyLKNDTMKDLBHXCF-OLZOCXBDSA-N
XLogP2.94
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741093
[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
CID 99846231
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 30711153
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765308
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 5236107
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8653554
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765367
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8937532
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 41187115
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylsulfanyl)benzoate
CID 51886138
[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 46693401

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate (CID 26735238) is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate is C[C@H](Sc1ncccc1C(=O)O[C@H](C)C(=O)NC(C)(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is LKNDTMKDLBHXCF-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-12(15(24)22-19(3,4)5)27-18(26)14-10-9-11-21-17(14)28-13(2)16(25)23-20(6,7)8/h9-13H,1-8H3,(H,22,24)(H,23,25)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate?
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 26735238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).