2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid

C11H12FNO4 — CID 171238482

IUPAC2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
SMILESCOC(=O)[C@@H](N)Cc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H12FNO4/c1-17-11(16)8(13)5-6-3-2-4-7(12)9(6)10(14)15/h2-4,8H,5,13H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyWNSOSSQLRQGAHV-QMMMGPOBSA-N
MW241.22 g/mol
LogP0.57
Rot. Bonds4

About 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid

2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid (PubChem CID 171238482) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
PubChem CID171238482
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
SMILESCOC(=O)[C@@H](N)Cc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H12FNO4/c1-17-11(16)8(13)5-6-3-2-4-7(12)9(6)10(14)15/h2-4,8H,5,13H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyWNSOSSQLRQGAHV-QMMMGPOBSA-N
XLogP0.57
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 2-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
CID 171238392
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
methyl 2-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 83810004
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate
CID 171238597
3-[(2S)-2-amino-3-methoxy-3-oxopropyl]pyridine-2-carboxylic acid
CID 171238555
2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973298
methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate
CID 170883557

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid?
The IUPAC name of 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid (CID 171238482) is 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid is COC(=O)[C@@H](N)Cc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid?
The InChIKey is WNSOSSQLRQGAHV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-17-11(16)8(13)5-6-3-2-4-7(12)9(6)10(14)15/h2-4,8H,5,13H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid?
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid has a molecular weight of 241.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid is sourced from PubChem (CID 171238482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).