methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate

C13H19N3O3S — CID 663881

IUPACmethyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCc1ccccn1
InChIInChI=1S/C13H19N3O3S/c1-19-12(17)11(6-8-20-2)16-13(18)15-9-10-5-3-4-7-14-10/h3-5,7,11H,6,8-9H2,1-2H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyVXHKKSYXIBNAMS-NSHDSACASA-N
MW297.38 g/mol
LogP1.18
Rot. Bonds7

About methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate

methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate (PubChem CID 663881) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate
PubChem CID663881
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCc1ccccn1
InChIInChI=1S/C13H19N3O3S/c1-19-12(17)11(6-8-20-2)16-13(18)15-9-10-5-3-4-7-14-10/h3-5,7,11H,6,8-9H2,1-2H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyVXHKKSYXIBNAMS-NSHDSACASA-N
XLogP1.18
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate (CID 663881) is methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate is COC(=O)[C@H](CCSC)NC(=O)NCc1ccccn1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate?
The InChIKey is VXHKKSYXIBNAMS-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-19-12(17)11(6-8-20-2)16-13(18)15-9-10-5-3-4-7-14-10/h3-5,7,11H,6,8-9H2,1-2H3,(H2,15,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate?
methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate has a molecular weight of 297.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoate is sourced from PubChem (CID 663881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).