3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid

C12H14FNO4 — CID 176961732

IUPAC3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
SMILESCC(O)C(=O)NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO4/c1-7(15)11(16)14-10(12(17)18)6-8-3-2-4-9(13)5-8/h2-5,7,10,15H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyWJGCSFKIWCRAPI-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.32
Rot. Bonds5

About 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid

3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid (PubChem CID 176961732) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
PubChem CID176961732
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Name3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
SMILESCC(O)C(=O)NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO4/c1-7(15)11(16)14-10(12(17)18)6-8-3-2-4-9(13)5-8/h2-5,7,10,15H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyWJGCSFKIWCRAPI-UHFFFAOYSA-N
XLogP0.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid (CID 176961732) is 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid is CC(O)C(=O)NC(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid?
The InChIKey is WJGCSFKIWCRAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-7(15)11(16)14-10(12(17)18)6-8-3-2-4-9(13)5-8/h2-5,7,10,15H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid?
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid has a molecular weight of 255.25 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid is sourced from PubChem (CID 176961732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).