2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate

C13H17NO2 — CID 139918621

IUPAC2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate
SMILESC=C(C)COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(2)9-16-13(15)12(14)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9,14H2,2H3/t12-/m0/s1
InChIKeyHUMIOPDFEGXTGX-LBPRGKRZSA-N
MW219.28 g/mol
LogP1.68
Rot. Bonds5

About 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate

2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 139918621) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate
PubChem CID139918621
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate
SMILESC=C(C)COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(2)9-16-13(15)12(14)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9,14H2,2H3/t12-/m0/s1
InChIKeyHUMIOPDFEGXTGX-LBPRGKRZSA-N
XLogP1.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate 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

ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
CID 175525029
CID 175525029
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate (CID 139918621) is 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate is C=C(C)COC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is HUMIOPDFEGXTGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)9-16-13(15)12(14)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9,14H2,2H3/t12-/m0/s1.
What are the key properties of 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate?
2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 219.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 139918621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).