3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid

C13H18FNO3 — CID 117391026

IUPAC3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)(C)F)cc1C(CN)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-13(2,14)8-4-5-11(18-3)9(6-8)10(7-15)12(16)17/h4-6,10H,7,15H2,1-3H3,(H,16,17)
InChIKeyFGIVZAAWCILTCH-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.03
Rot. Bonds5

About 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid

3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid (PubChem CID 117391026) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
PubChem CID117391026
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)(C)F)cc1C(CN)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-13(2,14)8-4-5-11(18-3)9(6-8)10(7-15)12(16)17/h4-6,10H,7,15H2,1-3H3,(H,16,17)
InChIKeyFGIVZAAWCILTCH-UHFFFAOYSA-N
XLogP2.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid
CID 117420134
2-amino-2-(5-tert-butyl-2-methoxyphenyl)acetic acid
CID 3582246
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 117403448
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117401591
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid (CID 117391026) is 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid is COc1ccc(C(C)(C)F)cc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid?
The InChIKey is FGIVZAAWCILTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,14)8-4-5-11(18-3)9(6-8)10(7-15)12(16)17/h4-6,10H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid?
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 117391026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).