2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid

C12H13FN2O4 — CID 119348788

IUPAC2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid
SMILESCC(=O)Nc1ccc(F)c(C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C12H13FN2O4/c1-6(12(18)19)14-11(17)9-5-8(15-7(2)16)3-4-10(9)13/h3-6H,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyKPLBHVUERKFBPF-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.99
Rot. Bonds4

About 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid

2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid (PubChem CID 119348788) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid
PubChem CID119348788
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid
SMILESCC(=O)Nc1ccc(F)c(C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C12H13FN2O4/c1-6(12(18)19)14-11(17)9-5-8(15-7(2)16)3-4-10(9)13/h3-6H,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyKPLBHVUERKFBPF-UHFFFAOYSA-N
XLogP0.99
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-acetamido-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 119363829
5-acetamido-N-[(2S)-1-aminopropan-2-yl]-2-fluorobenzamide;hydrochloride
CID 120506854
(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
CID 120694236
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
2-[(5-acetamido-2-fluorophenyl)sulfamoyl]propanoic acid
CID 61455348
2-[(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674650
N-(4-fluoro-3-methylsulfanylphenyl)acetamide
CID 91881077
5-acetamido-2-fluoro-N-(2-hydroxyphenyl)benzamide
CID 60571237
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
5-acetamido-N-(2-amino-1-cyclohexylethyl)-2-fluorobenzamide
CID 119589312
N-[1-(3-acetamidophenyl)ethyl]-5-bromo-2-fluorobenzamide
CID 46598763
(2R)-2-[[3-[(3,4-difluorophenyl)carbamoyl]-4-fluorophenyl]sulfonylamino]propanoic acid
CID 76901469

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid (CID 119348788) is 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid is CC(=O)Nc1ccc(F)c(C(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid?
The InChIKey is KPLBHVUERKFBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-6(12(18)19)14-11(17)9-5-8(15-7(2)16)3-4-10(9)13/h3-6H,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid?
2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid has a molecular weight of 268.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 119348788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).