5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid

C12H19NO2S — CID 104681326

IUPAC5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid
SMILESCCc1ccc(CC(CCCN)C(=O)O)s1
InChIInChI=1S/C12H19NO2S/c1-2-10-5-6-11(16-10)8-9(12(14)15)4-3-7-13/h5-6,9H,2-4,7-8,13H2,1H3,(H,14,15)
InChIKeyDQWUCHHQNYMIDY-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.29
Rot. Bonds7

About 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid

5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid (PubChem CID 104681326) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid
PubChem CID104681326
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid
SMILESCCc1ccc(CC(CCCN)C(=O)O)s1
InChIInChI=1S/C12H19NO2S/c1-2-10-5-6-11(16-10)8-9(12(14)15)4-3-7-13/h5-6,9H,2-4,7-8,13H2,1H3,(H,14,15)
InChIKeyDQWUCHHQNYMIDY-UHFFFAOYSA-N
XLogP2.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid?
The IUPAC name of 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid (CID 104681326) is 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid.
What is the SMILES notation for 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid?
The canonical SMILES for 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid is CCc1ccc(CC(CCCN)C(=O)O)s1.
What is the InChIKey of 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid?
The InChIKey is DQWUCHHQNYMIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-2-10-5-6-11(16-10)8-9(12(14)15)4-3-7-13/h5-6,9H,2-4,7-8,13H2,1H3,(H,14,15).
What are the key properties of 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid?
5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid is sourced from PubChem (CID 104681326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).