3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid

C12H14FNO3 — CID 82044377

IUPAC3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
SMILESCC(=O)N(CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C12H14FNO3/c1-9(15)14(7-6-12(16)17)8-10-4-2-3-5-11(10)13/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyGSMHOXWQAOELKR-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.65
Rot. Bonds5

About 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid

3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 82044377) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
PubChem CID82044377
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
SMILESCC(=O)N(CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C12H14FNO3/c1-9(15)14(7-6-12(16)17)8-10-4-2-3-5-11(10)13/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyGSMHOXWQAOELKR-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 60559227
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 113119070
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(4-acetylphenyl)propanamide
CID 113119196
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(2-bromophenyl)propanamide
CID 113119208
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(2,4-difluorophenyl)propanamide
CID 113119215
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(2-tert-butylphenyl)propanamide
CID 113119165
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(2,3-dichlorophenyl)propanamide
CID 113119222
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 113119233
N-[2-[acetyl-[(2-fluorophenyl)methyl]amino]ethyl]-3-phenoxypropanamide
CID 113054565
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 113119173
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 113119116

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid (CID 82044377) is 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid is CC(=O)N(CCC(=O)O)Cc1ccccc1F.
What is the InChIKey of 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is GSMHOXWQAOELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-9(15)14(7-6-12(16)17)8-10-4-2-3-5-11(10)13/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid?
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82044377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).