3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid

C12H12N2O4 — CID 82317017

IUPAC3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
SMILESN#Cc1ccccc1N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C12H12N2O4/c13-7-9-3-1-2-4-10(9)14(8-12(17)18)6-5-11(15)16/h1-4H,5-6,8H2,(H,15,16)(H,17,18)
InChIKeyJMZLZKWXWUSZNC-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.92
Rot. Bonds6

About 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid

3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid (PubChem CID 82317017) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
PubChem CID82317017
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
SMILESN#Cc1ccccc1N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C12H12N2O4/c13-7-9-3-1-2-4-10(9)14(8-12(17)18)6-5-11(15)16/h1-4H,5-6,8H2,(H,15,16)(H,17,18)
InChIKeyJMZLZKWXWUSZNC-UHFFFAOYSA-N
XLogP0.92
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319824
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
2-[bis(2-cyanoethyl)amino]benzonitrile
CID 59557664
2-(dibenzylamino)benzonitrile
CID 83779732
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
CID 122051377
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
butanedioic acid;2-fluorobenzonitrile
CID 162076408

Frequently Asked Questions

What is the IUPAC name of 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid?
The IUPAC name of 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid (CID 82317017) is 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid.
What is the SMILES notation for 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid?
The canonical SMILES for 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid is N#Cc1ccccc1N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid?
The InChIKey is JMZLZKWXWUSZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-9-3-1-2-4-10(9)14(8-12(17)18)6-5-11(15)16/h1-4H,5-6,8H2,(H,15,16)(H,17,18).
What are the key properties of 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid?
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid is sourced from PubChem (CID 82317017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).