4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid

C12H14FNO5 — CID 117430629

IUPAC4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1cc(C(N)CCC(=O)O)cc(F)c1O
InChIInChI=1S/C12H14FNO5/c1-19-12(18)7-4-6(5-8(13)11(7)17)9(14)2-3-10(15)16/h4-5,9,17H,2-3,14H2,1H3,(H,15,16)
InChIKeyZSWYOBPETVDVOY-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.18
Rot. Bonds5

About 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid

4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid (PubChem CID 117430629) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid
PubChem CID117430629
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1cc(C(N)CCC(=O)O)cc(F)c1O
InChIInChI=1S/C12H14FNO5/c1-19-12(18)7-4-6(5-8(13)11(7)17)9(14)2-3-10(15)16/h4-5,9,17H,2-3,14H2,1H3,(H,15,16)
InChIKeyZSWYOBPETVDVOY-UHFFFAOYSA-N
XLogP1.18
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 117395773
4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117459284
3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117407125
4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117406577
5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
CID 117380954
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
CID 117356880
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid (CID 117430629) is 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid is COC(=O)c1cc(C(N)CCC(=O)O)cc(F)c1O.
What is the InChIKey of 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid?
The InChIKey is ZSWYOBPETVDVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-19-12(18)7-4-6(5-8(13)11(7)17)9(14)2-3-10(15)16/h4-5,9,17H,2-3,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid?
4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid has a molecular weight of 271.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid is sourced from PubChem (CID 117430629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).