(2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate

C11H13NO4 — CID 57183039

IUPAC(2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate
SMILESNCC(=O)OC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C11H13NO4/c12-7-11(15)16-10(14)6-3-8-1-4-9(13)5-2-8/h1-2,4-5,13H,3,6-7,12H2
InChIKeyNQYQLLJAYALGLM-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.35
Rot. Bonds4

About (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate

(2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate (PubChem CID 57183039) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate
PubChem CID57183039
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate
SMILESNCC(=O)OC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C11H13NO4/c12-7-11(15)16-10(14)6-3-8-1-4-9(13)5-2-8/h1-2,4-5,13H,3,6-7,12H2
InChIKeyNQYQLLJAYALGLM-UHFFFAOYSA-N
XLogP0.35
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate (CID 57183039) is (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate is NCC(=O)OC(=O)CCc1ccc(O)cc1.
What is the InChIKey of (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate?
The InChIKey is NQYQLLJAYALGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-7-11(15)16-10(14)6-3-8-1-4-9(13)5-2-8/h1-2,4-5,13H,3,6-7,12H2.
What are the key properties of (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate?
(2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate has a molecular weight of 223.23 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 57183039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).