3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid

C10H11ClFNO4 — CID 117413939

IUPAC3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid
SMILESCOc1cc(Cl)c(F)c(C(CN)C(=O)O)c1O
InChIInChI=1S/C10H11ClFNO4/c1-17-6-2-5(11)8(12)7(9(6)14)4(3-13)10(15)16/h2,4,14H,3,13H2,1H3,(H,15,16)
InChIKeyGROLTKJWFPMTGW-UHFFFAOYSA-N
MW263.65 g/mol
LogP1.32
Rot. Bonds4

About 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid

3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid (PubChem CID 117413939) has the molecular formula C10H11ClFNO4 and a molecular weight of 263.65 g/mol. Its IUPAC name is 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid
PubChem CID117413939
Molecular FormulaC10H11ClFNO4
Molecular Weight263.65 g/mol
Exact Mass263.04
IUPAC Name3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid
SMILESCOc1cc(Cl)c(F)c(C(CN)C(=O)O)c1O
InChIInChI=1S/C10H11ClFNO4/c1-17-6-2-5(11)8(12)7(9(6)14)4(3-13)10(15)16/h2,4,14H,3,13H2,1H3,(H,15,16)
InChIKeyGROLTKJWFPMTGW-UHFFFAOYSA-N
XLogP1.32
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminopropan-2-yl)-4-chloro-3-fluoro-6-methoxyphenol
CID 117339631
2-(2-amino-1-hydroxyethyl)-4-chloro-3-fluoro-6-methoxyphenol
CID 117343845
3-amino-2-(2-chloro-6-fluoro-4-hydroxyphenyl)propanoic acid
CID 84796511
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
2-(aminomethyl)-6-chloro-3-fluoro-4-methoxyphenol
CID 84778833
3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
CID 84695104
3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid
CID 84694007
3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
CID 117492875
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
2-(1-aminopropan-2-yl)-3,4-difluoro-6-methoxyphenol
CID 117309015
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
2-amino-1-(5-chloro-2-fluoro-6-hydroxy-3-methoxyphenyl)ethanone
CID 84796525

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid (CID 117413939) is 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid is COc1cc(Cl)c(F)c(C(CN)C(=O)O)c1O.
What is the InChIKey of 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid?
The InChIKey is GROLTKJWFPMTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4/c1-17-6-2-5(11)8(12)7(9(6)14)4(3-13)10(15)16/h2,4,14H,3,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid?
3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid has a molecular weight of 263.65 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117413939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).