2-acetamido-3-(3,4-dicyanoanilino)propanoic acid

C13H12N4O3 — CID 107789426

IUPAC2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
SMILESCC(=O)NC(CNc1ccc(C#N)c(C#N)c1)C(=O)O
InChIInChI=1S/C13H12N4O3/c1-8(18)17-12(13(19)20)7-16-11-3-2-9(5-14)10(4-11)6-15/h2-4,12,16H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyUZOQRRHREPJUTQ-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.43
Rot. Bonds5

About 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid

2-acetamido-3-(3,4-dicyanoanilino)propanoic acid (PubChem CID 107789426) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
PubChem CID107789426
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
SMILESCC(=O)NC(CNc1ccc(C#N)c(C#N)c1)C(=O)O
InChIInChI=1S/C13H12N4O3/c1-8(18)17-12(13(19)20)7-16-11-3-2-9(5-14)10(4-11)6-15/h2-4,12,16H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyUZOQRRHREPJUTQ-UHFFFAOYSA-N
XLogP0.43
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
N-(3,4-dicyanophenyl)acetamide
CID 12938829
2-acetamido-3-(3-chloroanilino)propanoic acid
CID 64581658
2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid
CID 64583264
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875
2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
CID 82867449
N-(3,4-dicyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 107790450
2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107792067
4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
CID 107789366
2-(3,4-dicyanoanilino)-N-pentan-3-ylpropanamide
CID 107789169

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid?
The IUPAC name of 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid (CID 107789426) is 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid is CC(=O)NC(CNc1ccc(C#N)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid?
The InChIKey is UZOQRRHREPJUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8(18)17-12(13(19)20)7-16-11-3-2-9(5-14)10(4-11)6-15/h2-4,12,16H,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid?
2-acetamido-3-(3,4-dicyanoanilino)propanoic acid has a molecular weight of 272.26 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3,4-dicyanoanilino)propanoic acid is sourced from PubChem (CID 107789426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).