2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid

C14H20FNO3 — CID 61003000

IUPAC2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid
SMILESCOc1ccc(C(C)(NCC(C)C)C(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-9(2)8-16-14(3,13(17)18)10-5-6-12(19-4)11(15)7-10/h5-7,9,16H,8H2,1-4H3,(H,17,18)
InChIKeyXYKOSUWJRFBJFX-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.38
Rot. Bonds6

About 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid

2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid (PubChem CID 61003000) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid
PubChem CID61003000
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid
SMILESCOc1ccc(C(C)(NCC(C)C)C(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-9(2)8-16-14(3,13(17)18)10-5-6-12(19-4)11(15)7-10/h5-7,9,16H,8H2,1-4H3,(H,17,18)
InChIKeyXYKOSUWJRFBJFX-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanamide
CID 54889835
2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 43754500
2-(3-fluoro-4-methoxyphenyl)-2-(propan-2-ylamino)propanamide
CID 60788030
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(propylamino)propanoate
CID 60796252
2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 60998426
2-(2,5-dimethoxyphenyl)-2-(2-methylpropylamino)propanamide
CID 60992136
methyl 2-(3-fluoro-4-methoxyphenyl)-2-hydroxypropanoate
CID 62214650
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
2-hydrazinyl-2-(4-methoxy-3-propan-2-ylphenyl)propanoic acid
CID 82131743
2-[acetyl(ethyl)amino]-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 63701432
methyl 2-(2,6-difluorophenyl)-2-(2-methylpropylamino)propanoate
CID 54895287
methyl 2-(2-methylpropylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 61002525

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid (CID 61003000) is 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid is COc1ccc(C(C)(NCC(C)C)C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid?
The InChIKey is XYKOSUWJRFBJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-9(2)8-16-14(3,13(17)18)10-5-6-12(19-4)11(15)7-10/h5-7,9,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid?
2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid is sourced from PubChem (CID 61003000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).