hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate

C19H30N2O2S — CID 175172789

IUPAChexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate
SMILESCCCCCCOC(=O)C(CC)CSc1ccnc(N)c1C1CC1
InChIInChI=1S/C19H30N2O2S/c1-3-5-6-7-12-23-19(22)14(4-2)13-24-16-10-11-21-18(20)17(16)15-8-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3,(H2,20,21)
InChIKeyVXVRRIIWFRNOOH-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.78
Rot. Bonds11

About hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate

hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate (PubChem CID 175172789) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate.

Molecular Properties

Compound Namehexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate
PubChem CID175172789
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Namehexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate
SMILESCCCCCCOC(=O)C(CC)CSc1ccnc(N)c1C1CC1
InChIInChI=1S/C19H30N2O2S/c1-3-5-6-7-12-23-19(22)14(4-2)13-24-16-10-11-21-18(20)17(16)15-8-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3,(H2,20,21)
InChIKeyVXVRRIIWFRNOOH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate?
The IUPAC name of hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate (CID 175172789) is hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate.
What is the SMILES notation for hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate?
The canonical SMILES for hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate is CCCCCCOC(=O)C(CC)CSc1ccnc(N)c1C1CC1.
What is the InChIKey of hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate?
The InChIKey is VXVRRIIWFRNOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-5-6-7-12-23-19(22)14(4-2)13-24-16-10-11-21-18(20)17(16)15-8-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3,(H2,20,21).
What are the key properties of hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate?
hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate 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 hexyl 2-[(2-amino-3-cyclopropyl-4-pyridinyl)sulfanylmethyl]butanoate is sourced from PubChem (CID 175172789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).