3-aminopropanoic acid;ethyl 3-aminopropanoate

C8H18N2O4 — CID 87305896

IUPAC3-aminopropanoic acid;ethyl 3-aminopropanoate
SMILESCCOC(=O)CCN.NCCC(=O)O
InChIInChI=1S/C5H11NO2.C3H7NO2/c1-2-8-5(7)3-4-6;4-2-1-3(5)6/h2-4,6H2,1H3;1-2,4H2,(H,5,6)
InChIKeyGPDDIPCYPSROKX-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.68
Rot. Bonds5

About 3-aminopropanoic acid;ethyl 3-aminopropanoate

3-aminopropanoic acid;ethyl 3-aminopropanoate (PubChem CID 87305896) has the molecular formula C8H18N2O4 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-aminopropanoic acid;ethyl 3-aminopropanoate.

Molecular Properties

Compound Name3-aminopropanoic acid;ethyl 3-aminopropanoate
PubChem CID87305896
Molecular FormulaC8H18N2O4
Molecular Weight206.24 g/mol
Exact Mass206.13
IUPAC Name3-aminopropanoic acid;ethyl 3-aminopropanoate
SMILESCCOC(=O)CCN.NCCC(=O)O
InChIInChI=1S/C5H11NO2.C3H7NO2/c1-2-8-5(7)3-4-6;4-2-1-3(5)6/h2-4,6H2,1H3;1-2,4H2,(H,5,6)
InChIKeyGPDDIPCYPSROKX-UHFFFAOYSA-N
XLogP-0.68
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoic acid;ethyl 3-aminopropanoate?
The IUPAC name of 3-aminopropanoic acid;ethyl 3-aminopropanoate (CID 87305896) is 3-aminopropanoic acid;ethyl 3-aminopropanoate.
What is the SMILES notation for 3-aminopropanoic acid;ethyl 3-aminopropanoate?
The canonical SMILES for 3-aminopropanoic acid;ethyl 3-aminopropanoate is CCOC(=O)CCN.NCCC(=O)O.
What is the InChIKey of 3-aminopropanoic acid;ethyl 3-aminopropanoate?
The InChIKey is GPDDIPCYPSROKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C3H7NO2/c1-2-8-5(7)3-4-6;4-2-1-3(5)6/h2-4,6H2,1H3;1-2,4H2,(H,5,6).
What are the key properties of 3-aminopropanoic acid;ethyl 3-aminopropanoate?
3-aminopropanoic acid;ethyl 3-aminopropanoate has a molecular weight of 206.24 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoic acid;ethyl 3-aminopropanoate is sourced from PubChem (CID 87305896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).