4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid

C11H13F2NO4 — CID 117406577

IUPAC4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(F)c(F)c(C(N)CCC(=O)O)c1O
InChIInChI=1S/C11H13F2NO4/c1-18-7-4-5(12)10(13)9(11(7)17)6(14)2-3-8(15)16/h4,6,17H,2-3,14H2,1H3,(H,15,16)
InChIKeyMZHBRISRFBTEFM-UHFFFAOYSA-N
MW261.22 g/mol
LogP1.54
Rot. Bonds5

About 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid

4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid (PubChem CID 117406577) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
PubChem CID117406577
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(F)c(F)c(C(N)CCC(=O)O)c1O
InChIInChI=1S/C11H13F2NO4/c1-18-7-4-5(12)10(13)9(11(7)17)6(14)2-3-8(15)16/h4,6,17H,2-3,14H2,1H3,(H,15,16)
InChIKeyMZHBRISRFBTEFM-UHFFFAOYSA-N
XLogP1.54
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
2-(1-aminopropan-2-yl)-3,4-difluoro-6-methoxyphenol
CID 117309015
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
CID 117341512
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
CID 117467969

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid (CID 117406577) is 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid is COc1cc(F)c(F)c(C(N)CCC(=O)O)c1O.
What is the InChIKey of 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid?
The InChIKey is MZHBRISRFBTEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4/c1-18-7-4-5(12)10(13)9(11(7)17)6(14)2-3-8(15)16/h4,6,17H,2-3,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid?
4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid has a molecular weight of 261.22 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117406577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).