(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid

C11H15NO4 — CID 154050999

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
SMILESCCN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-12-8(11(15)16)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,12-14H,2,5H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyNKQJVOJUSQJZPX-QMMMGPOBSA-N
MW225.24 g/mol
LogP0.70
Rot. Bonds5

About (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid (PubChem CID 154050999) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
PubChem CID154050999
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
SMILESCCN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-12-8(11(15)16)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,12-14H,2,5H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyNKQJVOJUSQJZPX-QMMMGPOBSA-N
XLogP0.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
CID 3251990
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 63689156
(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 104861187

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid (CID 154050999) is (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid is CCN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid?
The InChIKey is NKQJVOJUSQJZPX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-12-8(11(15)16)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,12-14H,2,5H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid is sourced from PubChem (CID 154050999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).