ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate

C14H19NO2S — CID 77021039

IUPACethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate
SMILESCCOC(=O)C(N)CSCC=Cc1ccccc1
InChIInChI=1S/C14H19NO2S/c1-2-17-14(16)13(15)11-18-10-6-9-12-7-4-3-5-8-12/h3-9,13H,2,10-11,15H2,1H3
InChIKeyZCMKPRZZNGMLJY-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.32
Rot. Bonds7

About ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate

ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate (PubChem CID 77021039) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate
PubChem CID77021039
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate
SMILESCCOC(=O)C(N)CSCC=Cc1ccccc1
InChIInChI=1S/C14H19NO2S/c1-2-17-14(16)13(15)11-18-10-6-9-12-7-4-3-5-8-12/h3-9,13H,2,10-11,15H2,1H3
InChIKeyZCMKPRZZNGMLJY-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
ethyl 2-hydroxy-6-phenylhex-5-enoate
CID 69249152
1-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfanylethanol
CID 75534520
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl 2-cyano-5-phenylpent-4-enoate
CID 72737820
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl 2-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]acetate
CID 90042137
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
ethyl (E,2S)-2-diethoxyphosphoryl-5-phenylpent-4-enoate
CID 129408619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate (CID 77021039) is ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate is CCOC(=O)C(N)CSCC=Cc1ccccc1.
What is the InChIKey of ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate?
The InChIKey is ZCMKPRZZNGMLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-17-14(16)13(15)11-18-10-6-9-12-7-4-3-5-8-12/h3-9,13H,2,10-11,15H2,1H3.
What are the key properties of ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate?
ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate has a molecular weight of 265.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate is sourced from PubChem (CID 77021039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).