2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid

C13H19NO2S — CID 106489674

IUPAC2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid
SMILESCCc1ccc(CC(CN)(C(=O)O)C2CC2)s1
InChIInChI=1S/C13H19NO2S/c1-2-10-5-6-11(17-10)7-13(8-14,12(15)16)9-3-4-9/h5-6,9H,2-4,7-8,14H2,1H3,(H,15,16)
InChIKeyASFBGJCIYGTZMC-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.29
Rot. Bonds6

About 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid

2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid (PubChem CID 106489674) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid
PubChem CID106489674
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid
SMILESCCc1ccc(CC(CN)(C(=O)O)C2CC2)s1
InChIInChI=1S/C13H19NO2S/c1-2-10-5-6-11(17-10)7-13(8-14,12(15)16)9-3-4-9/h5-6,9H,2-4,7-8,14H2,1H3,(H,15,16)
InChIKeyASFBGJCIYGTZMC-UHFFFAOYSA-N
XLogP2.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid (CID 106489674) is 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid is CCc1ccc(CC(CN)(C(=O)O)C2CC2)s1.
What is the InChIKey of 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid?
The InChIKey is ASFBGJCIYGTZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-10-5-6-11(17-10)7-13(8-14,12(15)16)9-3-4-9/h5-6,9H,2-4,7-8,14H2,1H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid?
2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-cyclopropyl-3-(5-ethylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 106489674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).