2-[(3-cyanobenzoyl)-methylamino]propanoic acid

C12H12N2O3 — CID 62626883

IUPAC2-[(3-cyanobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-8(12(16)17)14(2)11(15)10-5-3-4-9(6-10)7-13/h3-6,8H,1-2H3,(H,16,17)
InChIKeyVFCNEGJFEFQDOC-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.10
Rot. Bonds3

About 2-[(3-cyanobenzoyl)-methylamino]propanoic acid

2-[(3-cyanobenzoyl)-methylamino]propanoic acid (PubChem CID 62626883) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[(3-cyanobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyanobenzoyl)-methylamino]propanoic acid
PubChem CID62626883
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-[(3-cyanobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-8(12(16)17)14(2)11(15)10-5-3-4-9(6-10)7-13/h3-6,8H,1-2H3,(H,16,17)
InChIKeyVFCNEGJFEFQDOC-UHFFFAOYSA-N
XLogP1.10
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
CID 76947167
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide
CID 99829830
3-cyanobenzoic acid;silver
CID 88821173
2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
CID 119209407
3-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-cyanobenzoyl)-methylamino]propanoic acid (CID 62626883) is 2-[(3-cyanobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-cyanobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-cyanobenzoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanobenzoyl)-methylamino]propanoic acid?
The InChIKey is VFCNEGJFEFQDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8(12(16)17)14(2)11(15)10-5-3-4-9(6-10)7-13/h3-6,8H,1-2H3,(H,16,17).
What are the key properties of 2-[(3-cyanobenzoyl)-methylamino]propanoic acid?
2-[(3-cyanobenzoyl)-methylamino]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 62626883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).