prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride

C12H16ClNO3 — CID 138991803

IUPACprop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
SMILESC=CCOC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-2-7-16-12(15)11(13)8-9-3-5-10(14)6-4-9;/h2-6,11,14H,1,7-8,13H2;1H/t11-;/m0./s1
InChIKeyKMSDRUITBLUMEB-MERQFXBCSA-N
MW257.72 g/mol
LogP1.41
Rot. Bonds5

About prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride

prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 138991803) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
PubChem CID138991803
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nameprop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
SMILESC=CCOC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-2-7-16-12(15)11(13)8-9-3-5-10(14)6-4-9;/h2-6,11,14H,1,7-8,13H2;1H/t11-;/m0./s1
InChIKeyKMSDRUITBLUMEB-MERQFXBCSA-N
XLogP1.41
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
CID 174107784
but-2-enyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 175043872
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
CID 67555017
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
bromo (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 56980612
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
2-fluoroethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 87854570
[deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 87058877
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride (CID 138991803) is prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride is C=CCOC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl.
What is the InChIKey of prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is KMSDRUITBLUMEB-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-2-7-16-12(15)11(13)8-9-3-5-10(14)6-4-9;/h2-6,11,14H,1,7-8,13H2;1H/t11-;/m0./s1.
What are the key properties of prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride?
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 138991803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).