3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid

C14H19NO3 — CID 3677278

IUPAC3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid
SMILESCC(C)(C)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyGYLNCOSRTDXBBE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.36
Rot. Bonds4

About 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid

3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid (PubChem CID 3677278) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid
PubChem CID3677278
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid
SMILESCC(C)(C)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyGYLNCOSRTDXBBE-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid (CID 3677278) is 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid is CC(C)(C)C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid?
The InChIKey is GYLNCOSRTDXBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid?
3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 3677278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).