pent-4-en-2-yl 3-amino-3-phenylpropanoate

C14H19NO2 — CID 118867225

IUPACpent-4-en-2-yl 3-amino-3-phenylpropanoate
SMILESC=CCC(C)OC(=O)CC(N)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-7-11(2)17-14(16)10-13(15)12-8-5-4-6-9-12/h3-6,8-9,11,13H,1,7,10,15H2,2H3
InChIKeyXOGSUBQENLMDAK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.58
Rot. Bonds6

About pent-4-en-2-yl 3-amino-3-phenylpropanoate

pent-4-en-2-yl 3-amino-3-phenylpropanoate (PubChem CID 118867225) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is pent-4-en-2-yl 3-amino-3-phenylpropanoate.

Molecular Properties

Compound Namepent-4-en-2-yl 3-amino-3-phenylpropanoate
PubChem CID118867225
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namepent-4-en-2-yl 3-amino-3-phenylpropanoate
SMILESC=CCC(C)OC(=O)CC(N)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-7-11(2)17-14(16)10-13(15)12-8-5-4-6-9-12/h3-6,8-9,11,13H,1,7,10,15H2,2H3
InChIKeyXOGSUBQENLMDAK-UHFFFAOYSA-N
XLogP2.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate
CID 86714915
[(2R)-pent-4-en-2-yl] 3-(pent-4-enoylamino)-3-phenylpropanoate
CID 118866987
pent-4-en-2-yl 3-chlorobutanoate
CID 527686
pent-4-en-2-yl phenylselanylformate
CID 10333274
ethyl 3-phenylhex-5-enoate
CID 11481375
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874
1-phenylbut-3-enyl carbamate
CID 126509930
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 3-amino-3-phenylpropanoate?
The IUPAC name of pent-4-en-2-yl 3-amino-3-phenylpropanoate (CID 118867225) is pent-4-en-2-yl 3-amino-3-phenylpropanoate.
What is the SMILES notation for pent-4-en-2-yl 3-amino-3-phenylpropanoate?
The canonical SMILES for pent-4-en-2-yl 3-amino-3-phenylpropanoate is C=CCC(C)OC(=O)CC(N)c1ccccc1.
What is the InChIKey of pent-4-en-2-yl 3-amino-3-phenylpropanoate?
The InChIKey is XOGSUBQENLMDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-7-11(2)17-14(16)10-13(15)12-8-5-4-6-9-12/h3-6,8-9,11,13H,1,7,10,15H2,2H3.
What are the key properties of pent-4-en-2-yl 3-amino-3-phenylpropanoate?
pent-4-en-2-yl 3-amino-3-phenylpropanoate has a molecular weight of 233.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 3-amino-3-phenylpropanoate is sourced from PubChem (CID 118867225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).