2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate

C19H30N2O2S — CID 146788464

IUPAC2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N)c1C1CC1
InChIInChI=1S/C19H30N2O2S/c1-3-5-6-14(4-2)13-23-17(22)10-12-24-16-9-11-21-19(20)18(16)15-7-8-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H2,20,21)
InChIKeyRVIRGWKXUHEDER-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.78
Rot. Bonds11

About 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate

2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate (PubChem CID 146788464) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate
PubChem CID146788464
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N)c1C1CC1
InChIInChI=1S/C19H30N2O2S/c1-3-5-6-14(4-2)13-23-17(22)10-12-24-16-9-11-21-19(20)18(16)15-7-8-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H2,20,21)
InChIKeyRVIRGWKXUHEDER-UHFFFAOYSA-N
XLogP4.78
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate (CID 146788464) is 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1ccnc(N)c1C1CC1.
What is the InChIKey of 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate?
The InChIKey is RVIRGWKXUHEDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-5-6-14(4-2)13-23-17(22)10-12-24-16-9-11-21-19(20)18(16)15-7-8-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H2,20,21).
What are the key properties of 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate?
2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate has a molecular weight of 350.53 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 146788464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).