pent-2-enyl 2-aminopropanoate

C8H15NO2 — CID 88893232

IUPACpent-2-enyl 2-aminopropanoate
SMILESCCC=CCOC(=O)C(C)N
InChIInChI=1S/C8H15NO2/c1-3-4-5-6-11-8(10)7(2)9/h4-5,7H,3,6,9H2,1-2H3
InChIKeyNYOQTMRTHQXTKA-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.84
Rot. Bonds4

About pent-2-enyl 2-aminopropanoate

pent-2-enyl 2-aminopropanoate (PubChem CID 88893232) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is pent-2-enyl 2-aminopropanoate.

Molecular Properties

Compound Namepent-2-enyl 2-aminopropanoate
PubChem CID88893232
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namepent-2-enyl 2-aminopropanoate
SMILESCCC=CCOC(=O)C(C)N
InChIInChI=1S/C8H15NO2/c1-3-4-5-6-11-8(10)7(2)9/h4-5,7H,3,6,9H2,1-2H3
InChIKeyNYOQTMRTHQXTKA-UHFFFAOYSA-N
XLogP0.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-2-enyl 2-aminopropanoate?
The IUPAC name of pent-2-enyl 2-aminopropanoate (CID 88893232) is pent-2-enyl 2-aminopropanoate.
What is the SMILES notation for pent-2-enyl 2-aminopropanoate?
The canonical SMILES for pent-2-enyl 2-aminopropanoate is CCC=CCOC(=O)C(C)N.
What is the InChIKey of pent-2-enyl 2-aminopropanoate?
The InChIKey is NYOQTMRTHQXTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-5-6-11-8(10)7(2)9/h4-5,7H,3,6,9H2,1-2H3.
What are the key properties of pent-2-enyl 2-aminopropanoate?
pent-2-enyl 2-aminopropanoate has a molecular weight of 157.21 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-enyl 2-aminopropanoate is sourced from PubChem (CID 88893232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).