[2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate

C17H29NO3S — CID 24713490

IUPAC[2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccc(C)s1)CC(C)C
InChIInChI=1S/C17H29NO3S/c1-5-6-17(20)21-12-15(19)10-18(9-13(2)3)11-16-8-7-14(4)22-16/h7-8,13,15,19H,5-6,9-12H2,1-4H3
InChIKeyPDRVPDDXDGVGDH-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.22
Rot. Bonds10

About [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate

[2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate (PubChem CID 24713490) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate
PubChem CID24713490
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name[2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccc(C)s1)CC(C)C
InChIInChI=1S/C17H29NO3S/c1-5-6-17(20)21-12-15(19)10-18(9-13(2)3)11-16-8-7-14(4)22-16/h7-8,13,15,19H,5-6,9-12H2,1-4H3
InChIKeyPDRVPDDXDGVGDH-UHFFFAOYSA-N
XLogP3.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate?
The IUPAC name of [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate (CID 24713490) is [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate.
What is the SMILES notation for [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate?
The canonical SMILES for [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccc(C)s1)CC(C)C.
What is the InChIKey of [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate?
The InChIKey is PDRVPDDXDGVGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S/c1-5-6-17(20)21-12-15(19)10-18(9-13(2)3)11-16-8-7-14(4)22-16/h7-8,13,15,19H,5-6,9-12H2,1-4H3.
What are the key properties of [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate?
[2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate has a molecular weight of 327.49 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propyl] butanoate is sourced from PubChem (CID 24713490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).