prop-2-enyl 2-aminopropanoate

C18H33N3O6 — CID 91515395

IUPACprop-2-enyl 2-aminopropanoate
SMILESC=CCOC(=O)C(C)N.C=CCOC(=O)C(C)N.C=CCOC(=O)C(C)N
InChIInChI=1S/3C6H11NO2/c3*1-3-4-9-6(8)5(2)7/h3*3,5H,1,4,7H2,2H3
InChIKeyGXDSHEBSIZSOGR-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.19
Rot. Bonds9

About prop-2-enyl 2-aminopropanoate

prop-2-enyl 2-aminopropanoate (PubChem CID 91515395) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is prop-2-enyl 2-aminopropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-aminopropanoate
PubChem CID91515395
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Nameprop-2-enyl 2-aminopropanoate
SMILESC=CCOC(=O)C(C)N.C=CCOC(=O)C(C)N.C=CCOC(=O)C(C)N
InChIInChI=1S/3C6H11NO2/c3*1-3-4-9-6(8)5(2)7/h3*3,5H,1,4,7H2,2H3
InChIKeyGXDSHEBSIZSOGR-UHFFFAOYSA-N
XLogP0.19
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-aminopropanoate?
The IUPAC name of prop-2-enyl 2-aminopropanoate (CID 91515395) is prop-2-enyl 2-aminopropanoate.
What is the SMILES notation for prop-2-enyl 2-aminopropanoate?
The canonical SMILES for prop-2-enyl 2-aminopropanoate is C=CCOC(=O)C(C)N.C=CCOC(=O)C(C)N.C=CCOC(=O)C(C)N.
What is the InChIKey of prop-2-enyl 2-aminopropanoate?
The InChIKey is GXDSHEBSIZSOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H11NO2/c3*1-3-4-9-6(8)5(2)7/h3*3,5H,1,4,7H2,2H3.
What are the key properties of prop-2-enyl 2-aminopropanoate?
prop-2-enyl 2-aminopropanoate has a molecular weight of 387.48 g/mol, XLogP of 0.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-aminopropanoate is sourced from PubChem (CID 91515395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).