3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid

C12H16N2O3 — CID 65349881

IUPAC3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Cc1cccc(N)c1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(12(16)17)7-14-11(15)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyVMOAPAXJXULJPJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.65
Rot. Bonds5

About 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid

3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 65349881) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid
PubChem CID65349881
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Cc1cccc(N)c1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(12(16)17)7-14-11(15)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyVMOAPAXJXULJPJ-UHFFFAOYSA-N
XLogP0.65
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid (CID 65349881) is 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid is CC(CNC(=O)Cc1cccc(N)c1)C(=O)O.
What is the InChIKey of 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is VMOAPAXJXULJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(12(16)17)7-14-11(15)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid?
3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65349881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).