3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid

C12H13N3O4 — CID 104848810

IUPAC3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H13N3O4/c1-19-10-4-7(6-13)2-3-9(10)15-12(18)8(14)5-11(16)17/h2-4,8H,5,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyVNLGOUMNPZONNC-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.31
Rot. Bonds5

About 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid

3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid (PubChem CID 104848810) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
PubChem CID104848810
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H13N3O4/c1-19-10-4-7(6-13)2-3-9(10)15-12(18)8(14)5-11(16)17/h2-4,8H,5,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyVNLGOUMNPZONNC-UHFFFAOYSA-N
XLogP0.31
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828943
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid (CID 104848810) is 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid is COc1cc(C#N)ccc1NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is VNLGOUMNPZONNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-19-10-4-7(6-13)2-3-9(10)15-12(18)8(14)5-11(16)17/h2-4,8H,5,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid?
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 104848810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).