methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate

C13H15NO4 — CID 54051865

IUPACmethyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
SMILESCOC(=O)C(N)COC(=O)C=Cc1ccccc1
InChIInChI=1S/C13H15NO4/c1-17-13(16)11(14)9-18-12(15)8-7-10-5-3-2-4-6-10/h2-8,11H,9,14H2,1H3
InChIKeyLTLKXLCPHZVHHK-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.74
Rot. Bonds5

About methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate

methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate (PubChem CID 54051865) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
PubChem CID54051865
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
SMILESCOC(=O)C(N)COC(=O)C=Cc1ccccc1
InChIInChI=1S/C13H15NO4/c1-17-13(16)11(14)9-18-12(15)8-7-10-5-3-2-4-6-10/h2-8,11H,9,14H2,1H3
InChIKeyLTLKXLCPHZVHHK-UHFFFAOYSA-N
XLogP0.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
CID 11197215
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
CID 130362732
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate?
The IUPAC name of methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate (CID 54051865) is methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate?
The canonical SMILES for methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate is COC(=O)C(N)COC(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate?
The InChIKey is LTLKXLCPHZVHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-13(16)11(14)9-18-12(15)8-7-10-5-3-2-4-6-10/h2-8,11H,9,14H2,1H3.
What are the key properties of methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate?
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate has a molecular weight of 249.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 54051865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).