3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid

C11H11N3O3 — CID 14479137

IUPAC3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
SMILESN#Cc1ccc(NC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C11H11N3O3/c12-6-7-1-3-8(4-2-7)14-11(17)9(13)5-10(15)16/h1-4,9H,5,13H2,(H,14,17)(H,15,16)
InChIKeyXNLNODVXPHNZMN-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.30
Rot. Bonds4

About 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid

3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid (PubChem CID 14479137) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
PubChem CID14479137
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
SMILESN#Cc1ccc(NC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C11H11N3O3/c12-6-7-1-3-8(4-2-7)14-11(17)9(13)5-10(15)16/h1-4,9H,5,13H2,(H,14,17)(H,15,16)
InChIKeyXNLNODVXPHNZMN-UHFFFAOYSA-N
XLogP0.30
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate
CID 70303012
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid
CID 64895687
3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 64894969
6-amino-N-(4-cyanophenyl)-2-methylheptanamide
CID 65293297
N-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
3-amino-4-(3,5-difluoroanilino)-4-oxobutanoic acid
CID 64896445
3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
CID 64897249
2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
CID 3674520

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid (CID 14479137) is 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid is N#Cc1ccc(NC(=O)C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid?
The InChIKey is XNLNODVXPHNZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-6-7-1-3-8(4-2-7)14-11(17)9(13)5-10(15)16/h1-4,9H,5,13H2,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid?
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 14479137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).