3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid

C12H13N3O4 — CID 64897249

IUPAC3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
SMILESN#CCOc1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C12H13N3O4/c13-4-5-19-9-3-1-2-8(6-9)15-12(18)10(14)7-11(16)17/h1-3,6,10H,5,7,14H2,(H,15,18)(H,16,17)
InChIKeyHJLYMLVJOHSSOP-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.33
Rot. Bonds6

About 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid

3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid (PubChem CID 64897249) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
PubChem CID64897249
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
SMILESN#CCOc1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C12H13N3O4/c13-4-5-19-9-3-1-2-8(6-9)15-12(18)10(14)7-11(16)17/h1-3,6,10H,5,7,14H2,(H,15,18)(H,16,17)
InChIKeyHJLYMLVJOHSSOP-UHFFFAOYSA-N
XLogP0.33
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[3-(cyanomethoxy)phenyl]-4-methylpentanamide
CID 104902849
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519
2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 43708782
3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
CID 55049734
[3-(cyanomethoxy)phenyl]urea
CID 43369607
3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid
CID 64897056
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 81075432
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
CID 79023142
2-amino-N-[3-(3-cyanopropoxy)phenyl]hexanamide
CID 60927656
1-[3-(cyanomethoxy)phenyl]-3-ethylurea
CID 43175550
1-[3-(cyanomethoxy)phenyl]-3-(3-methylphenyl)urea
CID 43369603

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid (CID 64897249) is 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid is N#CCOc1cccc(NC(=O)C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid?
The InChIKey is HJLYMLVJOHSSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-4-5-19-9-3-1-2-8(6-9)15-12(18)10(14)7-11(16)17/h1-3,6,10H,5,7,14H2,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid?
3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 64897249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).