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

C12H15NO4 — CID 67832529

IUPAC(2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid
SMILESCOCC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-17-7-11(14)9-4-2-8(3-5-9)6-10(13)12(15)16/h2-5,10H,6-7,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyOHFYBAKSTHJUPH-JTQLQIEISA-N
MW237.25 g/mol
LogP0.47
Rot. Bonds6

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

(2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid (PubChem CID 67832529) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid
PubChem CID67832529
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid
SMILESCOCC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-17-7-11(14)9-4-2-8(3-5-9)6-10(13)12(15)16/h2-5,10H,6-7,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyOHFYBAKSTHJUPH-JTQLQIEISA-N
XLogP0.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid (CID 67832529) is (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid is COCC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid?
The InChIKey is OHFYBAKSTHJUPH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-7-11(14)9-4-2-8(3-5-9)6-10(13)12(15)16/h2-5,10H,6-7,13H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-methoxyacetyl)phenyl]propanoic acid is sourced from PubChem (CID 67832529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).