2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid

C12H14FNO4 — CID 22669267

IUPAC2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
SMILESCOC(=O)C(N)Cc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO4/c1-18-12(17)10(14)5-7-2-3-8(6-11(15)16)9(13)4-7/h2-4,10H,5-6,14H2,1H3,(H,15,16)
InChIKeyVKVPNMIVZPNXKD-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.50
Rot. Bonds5

About 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid

2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid (PubChem CID 22669267) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
PubChem CID22669267
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
SMILESCOC(=O)C(N)Cc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO4/c1-18-12(17)10(14)5-7-2-3-8(6-11(15)16)9(13)4-7/h2-4,10H,5-6,14H2,1H3,(H,15,16)
InChIKeyVKVPNMIVZPNXKD-UHFFFAOYSA-N
XLogP0.50
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
CID 141024955
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
CID 171238392
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid (CID 22669267) is 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid is COC(=O)C(N)Cc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid?
The InChIKey is VKVPNMIVZPNXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-18-12(17)10(14)5-7-2-3-8(6-11(15)16)9(13)4-7/h2-4,10H,5-6,14H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid?
2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid has a molecular weight of 255.24 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 22669267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).