2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid

C12H12N2O3 — CID 82178772

IUPAC2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C12H12N2O3/c1-8(12(16)17)14-11(15)10-4-2-9(3-5-10)6-7-13/h2-5,8H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJJVUBBZSIWGLRZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.96
Rot. Bonds4

About 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid

2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid (PubChem CID 82178772) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid
PubChem CID82178772
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C12H12N2O3/c1-8(12(16)17)14-11(15)10-4-2-9(3-5-10)6-7-13/h2-5,8H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJJVUBBZSIWGLRZ-UHFFFAOYSA-N
XLogP0.96
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
4-(cyanomethyl)-N-ethylbenzamide
CID 82178780
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]propanoic acid
CID 119369868
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55387870
4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 9260032
4-(cyanomethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179647
2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide
CID 60721067
4-(cyanomethyl)-N-pentylbenzamide
CID 82178782

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid (CID 82178772) is 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(CC#N)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid?
The InChIKey is JJVUBBZSIWGLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8(12(16)17)14-11(15)10-4-2-9(3-5-10)6-7-13/h2-5,8H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid?
2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 82178772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).