3-acetamido-3-phenylpropanoic acid

C11H13NO3 — CID 3480882

IUPAC3-acetamido-3-phenylpropanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyHTWAFOFDKZAKQP-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.34
Rot. Bonds4

About 3-acetamido-3-phenylpropanoic acid

3-acetamido-3-phenylpropanoic acid (PubChem CID 3480882) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-acetamido-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-acetamido-3-phenylpropanoic acid
PubChem CID3480882
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-acetamido-3-phenylpropanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyHTWAFOFDKZAKQP-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-phenylpropanoic acid?
The IUPAC name of 3-acetamido-3-phenylpropanoic acid (CID 3480882) is 3-acetamido-3-phenylpropanoic acid.
What is the SMILES notation for 3-acetamido-3-phenylpropanoic acid?
The canonical SMILES for 3-acetamido-3-phenylpropanoic acid is CC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-acetamido-3-phenylpropanoic acid?
The InChIKey is HTWAFOFDKZAKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-acetamido-3-phenylpropanoic acid?
3-acetamido-3-phenylpropanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-phenylpropanoic acid is sourced from PubChem (CID 3480882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).