methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate

C14H20N2O2S — CID 102925697

IUPACmethyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1cc(C)cc(C)n1)NC1CC1
InChIInChI=1S/C14H20N2O2S/c1-9-6-10(2)15-13(7-9)19-8-12(14(17)18-3)16-11-4-5-11/h6-7,11-12,16H,4-5,8H2,1-3H3
InChIKeyJMIRHRVEEGYSIJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate

methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate (PubChem CID 102925697) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate
PubChem CID102925697
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1cc(C)cc(C)n1)NC1CC1
InChIInChI=1S/C14H20N2O2S/c1-9-6-10(2)15-13(7-9)19-8-12(14(17)18-3)16-11-4-5-11/h6-7,11-12,16H,4-5,8H2,1-3H3
InChIKeyJMIRHRVEEGYSIJ-UHFFFAOYSA-N
XLogP2.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate (CID 102925697) is methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate is COC(=O)C(CSc1cc(C)cc(C)n1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is JMIRHRVEEGYSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-6-10(2)15-13(7-9)19-8-12(14(17)18-3)16-11-4-5-11/h6-7,11-12,16H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate?
methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 280.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 102925697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).