3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid

C13H19NO3S — CID 55146140

IUPAC3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid
SMILESCCOC(CN(Cc1cccs1)C1CC1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-2-17-12(13(15)16)9-14(10-5-6-10)8-11-4-3-7-18-11/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyXONXESWDRAEWPO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.20
Rot. Bonds8

About 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid

3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid (PubChem CID 55146140) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid
PubChem CID55146140
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid
SMILESCCOC(CN(Cc1cccs1)C1CC1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-2-17-12(13(15)16)9-14(10-5-6-10)8-11-4-3-7-18-11/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyXONXESWDRAEWPO-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid?
The IUPAC name of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid (CID 55146140) is 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid is CCOC(CN(Cc1cccs1)C1CC1)C(=O)O.
What is the InChIKey of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid?
The InChIKey is XONXESWDRAEWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-17-12(13(15)16)9-14(10-5-6-10)8-11-4-3-7-18-11/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid?
3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-ethoxypropanoic acid is sourced from PubChem (CID 55146140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).