ethyl 2-amino-3-phenylpropanoate;isocyanic acid

C12H16N2O3 — CID 175019136

IUPACethyl 2-amino-3-phenylpropanoate;isocyanic acid
SMILESCCOC(=O)C(N)Cc1ccccc1.N=C=O
InChIInChI=1S/C11H15NO2.CHNO/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;2-1-3/h3-7,10H,2,8,12H2,1H3;2H
InChIKeySXBZIBPQVJYXJS-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.02
Rot. Bonds4

About ethyl 2-amino-3-phenylpropanoate;isocyanic acid

ethyl 2-amino-3-phenylpropanoate;isocyanic acid (PubChem CID 175019136) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-amino-3-phenylpropanoate;isocyanic acid.

Molecular Properties

Compound Nameethyl 2-amino-3-phenylpropanoate;isocyanic acid
PubChem CID175019136
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 2-amino-3-phenylpropanoate;isocyanic acid
SMILESCCOC(=O)C(N)Cc1ccccc1.N=C=O
InChIInChI=1S/C11H15NO2.CHNO/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;2-1-3/h3-7,10H,2,8,12H2,1H3;2H
InChIKeySXBZIBPQVJYXJS-UHFFFAOYSA-N
XLogP1.02
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze ethyl 2-amino-3-phenylpropanoate;isocyanic acid 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
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 89183775
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
ethyl 2-amino-3-(4-phenylsulfanylphenyl)propanoate;hydrochloride
CID 70109175
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-phenylpropanoate;isocyanic acid?
The IUPAC name of ethyl 2-amino-3-phenylpropanoate;isocyanic acid (CID 175019136) is ethyl 2-amino-3-phenylpropanoate;isocyanic acid.
What is the SMILES notation for ethyl 2-amino-3-phenylpropanoate;isocyanic acid?
The canonical SMILES for ethyl 2-amino-3-phenylpropanoate;isocyanic acid is CCOC(=O)C(N)Cc1ccccc1.N=C=O.
What is the InChIKey of ethyl 2-amino-3-phenylpropanoate;isocyanic acid?
The InChIKey is SXBZIBPQVJYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.CHNO/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;2-1-3/h3-7,10H,2,8,12H2,1H3;2H.
What are the key properties of ethyl 2-amino-3-phenylpropanoate;isocyanic acid?
ethyl 2-amino-3-phenylpropanoate;isocyanic acid has a molecular weight of 236.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-phenylpropanoate;isocyanic acid is sourced from PubChem (CID 175019136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).