3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid

C11H15NO4 — CID 84790025

IUPAC3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
SMILESCCc1cc(C(N)CC(=O)O)c(O)cc1O
InChIInChI=1S/C11H15NO4/c1-2-6-3-7(8(12)4-11(15)16)10(14)5-9(6)13/h3,5,8,13-14H,2,4,12H2,1H3,(H,15,16)
InChIKeyBGPHGMZJBVHQLI-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.13
Rot. Bonds4

About 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid

3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid (PubChem CID 84790025) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
PubChem CID84790025
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
SMILESCCc1cc(C(N)CC(=O)O)c(O)cc1O
InChIInChI=1S/C11H15NO4/c1-2-6-3-7(8(12)4-11(15)16)10(14)5-9(6)13/h3,5,8,13-14H,2,4,12H2,1H3,(H,15,16)
InChIKeyBGPHGMZJBVHQLI-UHFFFAOYSA-N
XLogP1.13
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(1-amino-2-hydroxyethyl)-6-ethylbenzene-1,3-diol
CID 84774316
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117443870
4-[3-amino-1-(5-ethyl-2,4-dihydroxyphenyl)propyl]-6-ethylbenzene-1,3-diol
CID 71345290
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
CID 130744380
(3R)-3-amino-3-(2-hydroxy-4-sulfanylphenyl)propanoic acid
CID 131038262
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117464426
3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid
CID 3563423
2-(5-ethyl-4-hydroxy-2-methylphenyl)-2-hydroxyacetic acid
CID 117300050

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid (CID 84790025) is 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid is CCc1cc(C(N)CC(=O)O)c(O)cc1O.
What is the InChIKey of 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid?
The InChIKey is BGPHGMZJBVHQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-6-3-7(8(12)4-11(15)16)10(14)5-9(6)13/h3,5,8,13-14H,2,4,12H2,1H3,(H,15,16).
What are the key properties of 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid?
3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 84790025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).