tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate

C14H20N2O3S — CID 81004061

IUPACtert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
SMILESC[C@@H](NC(=O)CSc1ccncc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O3S/c1-10(13(18)19-14(2,3)4)16-12(17)9-20-11-5-7-15-8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m1/s1
InChIKeyKLBMIIBOBWPQFH-SNVBAGLBSA-N
MW296.39 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate

tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate (PubChem CID 81004061) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
PubChem CID81004061
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
SMILESC[C@@H](NC(=O)CSc1ccncc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O3S/c1-10(13(18)19-14(2,3)4)16-12(17)9-20-11-5-7-15-8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m1/s1
InChIKeyKLBMIIBOBWPQFH-SNVBAGLBSA-N
XLogP2.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
CID 61343151
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate
CID 80999539
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
N-(1-hydroxy-3-methylbutan-2-yl)-2-pyridin-4-ylsulfanylacetamide
CID 79255664
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
N-(3-hydroxy-2-methylpropyl)-2-pyridin-4-ylsulfanylacetamide
CID 65032260
N-(2-methoxyethoxy)-2-pyridin-4-ylsulfanylacetamide
CID 79676386
3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid
CID 65220146
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 97237255
tert-butyl 3-pyridin-4-ylsulfanylpropanoate
CID 116662596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate (CID 81004061) is tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate is C[C@@H](NC(=O)CSc1ccncc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate?
The InChIKey is KLBMIIBOBWPQFH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10(13(18)19-14(2,3)4)16-12(17)9-20-11-5-7-15-8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate?
tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate has a molecular weight of 296.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate is sourced from PubChem (CID 81004061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).