[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium

C12H18NO3+ — CID 6325589

IUPAC[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/p+1/t11-/m0/s1
InChIKeyKDVBLCRQNNLSIV-NSHDSACASA-O
MW224.28 g/mol
LogP1.09
Rot. Bonds4

About [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium

[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium (PubChem CID 6325589) has the molecular formula C12H18NO3+ and a molecular weight of 224.28 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
PubChem CID6325589
Molecular FormulaC12H18NO3+
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/p+1/t11-/m0/s1
InChIKeyKDVBLCRQNNLSIV-NSHDSACASA-O
XLogP1.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium
CID 23427668
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
2-(ethoxyamino)-3-(4-hydroxyphenyl)propanoic acid
CID 87113831

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium?
The IUPAC name of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium (CID 6325589) is [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium.
What is the SMILES notation for [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium?
The canonical SMILES for [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium is C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium?
The InChIKey is KDVBLCRQNNLSIV-NSHDSACASA-O. The full InChI is InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium?
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium has a molecular weight of 224.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium is sourced from PubChem (CID 6325589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).