1-phenylpropan-2-yl 3-aminobut-2-enoate

C13H17NO2 — CID 70398022

IUPAC1-phenylpropan-2-yl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OC(C)Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(14)8-13(15)16-11(2)9-12-6-4-3-5-7-12/h3-8,11H,9,14H2,1-2H3
InChIKeyQHOOOOKOYYMJCT-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.02
Rot. Bonds4

About 1-phenylpropan-2-yl 3-aminobut-2-enoate

1-phenylpropan-2-yl 3-aminobut-2-enoate (PubChem CID 70398022) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-phenylpropan-2-yl 3-aminobut-2-enoate.

Molecular Properties

Compound Name1-phenylpropan-2-yl 3-aminobut-2-enoate
PubChem CID70398022
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-phenylpropan-2-yl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OC(C)Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(14)8-13(15)16-11(2)9-12-6-4-3-5-7-12/h3-8,11H,9,14H2,1-2H3
InChIKeyQHOOOOKOYYMJCT-UHFFFAOYSA-N
XLogP2.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-phenylpropan-2-yl 3-aminobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate
CID 142299066
[(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate
CID 67850792
3-oxo-3-(1-phenylpropan-2-yloxy)propanoate
CID 22273752
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
ethyl (Z)-3,5-dimethyl-6-phenylhex-2-enoate
CID 142907956
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropan-2-yl 3-aminobut-2-enoate?
The IUPAC name of 1-phenylpropan-2-yl 3-aminobut-2-enoate (CID 70398022) is 1-phenylpropan-2-yl 3-aminobut-2-enoate.
What is the SMILES notation for 1-phenylpropan-2-yl 3-aminobut-2-enoate?
The canonical SMILES for 1-phenylpropan-2-yl 3-aminobut-2-enoate is CC(N)=CC(=O)OC(C)Cc1ccccc1.
What is the InChIKey of 1-phenylpropan-2-yl 3-aminobut-2-enoate?
The InChIKey is QHOOOOKOYYMJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(14)8-13(15)16-11(2)9-12-6-4-3-5-7-12/h3-8,11H,9,14H2,1-2H3.
What are the key properties of 1-phenylpropan-2-yl 3-aminobut-2-enoate?
1-phenylpropan-2-yl 3-aminobut-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-2-yl 3-aminobut-2-enoate is sourced from PubChem (CID 70398022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).