3-[acetyl(benzyl)amino]propanoic acid

C12H15NO3 — CID 39244626

IUPAC3-[acetyl(benzyl)amino]propanoic acid
SMILESCC(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H15NO3/c1-10(14)13(8-7-12(15)16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyIHCHOLAAQUZREU-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.51
Rot. Bonds5

About 3-[acetyl(benzyl)amino]propanoic acid

3-[acetyl(benzyl)amino]propanoic acid (PubChem CID 39244626) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[acetyl(benzyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[acetyl(benzyl)amino]propanoic acid
PubChem CID39244626
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[acetyl(benzyl)amino]propanoic acid
SMILESCC(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H15NO3/c1-10(14)13(8-7-12(15)16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyIHCHOLAAQUZREU-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(benzyl)amino]propanoic acid?
The IUPAC name of 3-[acetyl(benzyl)amino]propanoic acid (CID 39244626) is 3-[acetyl(benzyl)amino]propanoic acid.
What is the SMILES notation for 3-[acetyl(benzyl)amino]propanoic acid?
The canonical SMILES for 3-[acetyl(benzyl)amino]propanoic acid is CC(=O)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[acetyl(benzyl)amino]propanoic acid?
The InChIKey is IHCHOLAAQUZREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-10(14)13(8-7-12(15)16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16).
What are the key properties of 3-[acetyl(benzyl)amino]propanoic acid?
3-[acetyl(benzyl)amino]propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(benzyl)amino]propanoic acid is sourced from PubChem (CID 39244626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).