(3-phenylpropanoylamino) 2,2-dimethylpropanoate

C14H19NO3 — CID 146168466

IUPAC(3-phenylpropanoylamino) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONC(=O)CCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)13(17)18-15-12(16)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyVTUYRDXELJJLNE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.24
Rot. Bonds3

About (3-phenylpropanoylamino) 2,2-dimethylpropanoate

(3-phenylpropanoylamino) 2,2-dimethylpropanoate (PubChem CID 146168466) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3-phenylpropanoylamino) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-phenylpropanoylamino) 2,2-dimethylpropanoate
PubChem CID146168466
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3-phenylpropanoylamino) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONC(=O)CCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)13(17)18-15-12(16)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyVTUYRDXELJJLNE-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-phenylpropanoylamino) 2,2-dimethylpropanoate?
The IUPAC name of (3-phenylpropanoylamino) 2,2-dimethylpropanoate (CID 146168466) is (3-phenylpropanoylamino) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-phenylpropanoylamino) 2,2-dimethylpropanoate?
The canonical SMILES for (3-phenylpropanoylamino) 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONC(=O)CCc1ccccc1.
What is the InChIKey of (3-phenylpropanoylamino) 2,2-dimethylpropanoate?
The InChIKey is VTUYRDXELJJLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)13(17)18-15-12(16)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,16).
What are the key properties of (3-phenylpropanoylamino) 2,2-dimethylpropanoate?
(3-phenylpropanoylamino) 2,2-dimethylpropanoate has a molecular weight of 249.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylpropanoylamino) 2,2-dimethylpropanoate is sourced from PubChem (CID 146168466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).