4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid

C12H15NO4 — CID 117346444

IUPAC4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(N)CCC(=O)O)c(C=O)c1
InChIInChI=1S/C12H15NO4/c1-17-9-2-3-10(8(6-9)7-14)11(13)4-5-12(15)16/h2-3,6-7,11H,4-5,13H2,1H3,(H,15,16)
InChIKeyKXJLIYTYCRRIAF-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.37
Rot. Bonds6

About 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid

4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid (PubChem CID 117346444) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid
PubChem CID117346444
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(N)CCC(=O)O)c(C=O)c1
InChIInChI=1S/C12H15NO4/c1-17-9-2-3-10(8(6-9)7-14)11(13)4-5-12(15)16/h2-3,6-7,11H,4-5,13H2,1H3,(H,15,16)
InChIKeyKXJLIYTYCRRIAF-UHFFFAOYSA-N
XLogP1.37
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-(2-fluoro-4-methoxyphenyl)-4-hydroxybutanoic acid
CID 43561615
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117451567

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid (CID 117346444) is 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid is COc1ccc(C(N)CCC(=O)O)c(C=O)c1.
What is the InChIKey of 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid?
The InChIKey is KXJLIYTYCRRIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-9-2-3-10(8(6-9)7-14)11(13)4-5-12(15)16/h2-3,6-7,11H,4-5,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid?
4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117346444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).