2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium

C14H24N2O4 — CID 70307313

IUPAC2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.NC(Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C9H11NO3.C5H14NO/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-6(2,3)4-5-7/h1-4,8,11H,5,10H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyGBPYHIVNACUDHQ-UHFFFAOYSA-M
MW284.36 g/mol
LogP-1.30
Rot. Bonds5

About 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium

2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 70307313) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium
PubChem CID70307313
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.NC(Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C9H11NO3.C5H14NO/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-6(2,3)4-5-7/h1-4,8,11H,5,10H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyGBPYHIVNACUDHQ-UHFFFAOYSA-M
XLogP-1.30
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris((2S)-2-amino-3-(4-hydroxyphenyl)propanoate);gold(3+)
CID 173365455
2-hydroxyethyl(trimethyl)azanium;1-(4-hydroxyphenyl)propan-2-one;chloride
CID 162234618
(2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium
CID 87276262
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate
CID 143501847
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium (CID 70307313) is 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.NC(Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is GBPYHIVNACUDHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO3.C5H14NO/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-6(2,3)4-5-7/h1-4,8,11H,5,10H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium?
2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 284.36 g/mol, XLogP of -1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 70307313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).