(2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid

C11H16N2O2 — CID 3081973

IUPAC(2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyUSEYFCOAPFGKLX-JTQLQIEISA-N
MW208.26 g/mol
LogP0.71
Rot. Bonds4

About (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid

(2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid (PubChem CID 3081973) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid
PubChem CID3081973
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyUSEYFCOAPFGKLX-JTQLQIEISA-N
XLogP0.71
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid (CID 3081973) is (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid is CN(C)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid?
The InChIKey is USEYFCOAPFGKLX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 3081973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).