3-acetamido-3-phenylbutanoic acid

C12H15NO3 — CID 53414788

IUPAC3-acetamido-3-phenylbutanoic acid
SMILESCC(=O)NC(C)(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(14)13-12(2,8-11(15)16)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFENYOOWWNQDOAG-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.51
Rot. Bonds4

About 3-acetamido-3-phenylbutanoic acid

3-acetamido-3-phenylbutanoic acid (PubChem CID 53414788) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-acetamido-3-phenylbutanoic acid.

Molecular Properties

Compound Name3-acetamido-3-phenylbutanoic acid
PubChem CID53414788
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-acetamido-3-phenylbutanoic acid
SMILESCC(=O)NC(C)(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(14)13-12(2,8-11(15)16)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFENYOOWWNQDOAG-UHFFFAOYSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-acetamido-3-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Acetamido-3-phenylpropanoic acid
CID 3480882
(2S)-2-amino-2-phenylpropanoic acid
CID 853461
3-Phenyl-3-phenylacetylamino-propionic acid
CID 3102733
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001
2-Amino-2-phenylpropanoic acid
CID 31722
2-Amino-2-phenylbutyric acid
CID 89317
3-Amino-3-(4-methylphenyl)propanoic acid
CID 2733680
3-(2-Methylpropanoylamino)-3-phenylpropanoic acid
CID 4245294
(R)-2-phenyl-alanine
CID 853460
5-(Tert-butylamino)-5-oxo-3-phenylpentanoic acid
CID 3580533
3-(4-Tert-butylphenyl)-3-[(phenylacetyl)amino]propanoic acid
CID 4042191

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-phenylbutanoic acid?
The IUPAC name of 3-acetamido-3-phenylbutanoic acid (CID 53414788) is 3-acetamido-3-phenylbutanoic acid.
What is the SMILES notation for 3-acetamido-3-phenylbutanoic acid?
The canonical SMILES for 3-acetamido-3-phenylbutanoic acid is CC(=O)NC(C)(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-acetamido-3-phenylbutanoic acid?
The InChIKey is FENYOOWWNQDOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(14)13-12(2,8-11(15)16)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-acetamido-3-phenylbutanoic acid?
3-acetamido-3-phenylbutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-phenylbutanoic acid is sourced from PubChem (CID 53414788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).