4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid

C11H13ClFNO4 — CID 117445104

IUPAC4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
SMILESCOc1c(Cl)cc(C(N)CCC(=O)O)c(O)c1F
InChIInChI=1S/C11H13ClFNO4/c1-18-11-6(12)4-5(10(17)9(11)13)7(14)2-3-8(15)16/h4,7,17H,2-3,14H2,1H3,(H,15,16)
InChIKeyUUCROFACERJJAC-UHFFFAOYSA-N
MW277.68 g/mol
LogP2.06
Rot. Bonds5

About 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid

4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid (PubChem CID 117445104) has the molecular formula C11H13ClFNO4 and a molecular weight of 277.68 g/mol. Its IUPAC name is 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
PubChem CID117445104
Molecular FormulaC11H13ClFNO4
Molecular Weight277.68 g/mol
Exact Mass277.05
IUPAC Name4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
SMILESCOc1c(Cl)cc(C(N)CCC(=O)O)c(O)c1F
InChIInChI=1S/C11H13ClFNO4/c1-18-11-6(12)4-5(10(17)9(11)13)7(14)2-3-8(15)16/h4,7,17H,2-3,14H2,1H3,(H,15,16)
InChIKeyUUCROFACERJJAC-UHFFFAOYSA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117496402

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid (CID 117445104) is 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid is COc1c(Cl)cc(C(N)CCC(=O)O)c(O)c1F.
What is the InChIKey of 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid?
The InChIKey is UUCROFACERJJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4/c1-18-11-6(12)4-5(10(17)9(11)13)7(14)2-3-8(15)16/h4,7,17H,2-3,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid?
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid has a molecular weight of 277.68 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117445104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).