3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid

C18H18FNO3 — CID 97234530

IUPAC3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid
SMILESC[C@@H](C(=O)Nc1ccc(CCC(=O)O)cc1)c1ccccc1F
InChIInChI=1S/C18H18FNO3/c1-12(15-4-2-3-5-16(15)19)18(23)20-14-9-6-13(7-10-14)8-11-17(21)22/h2-7,9-10,12H,8,11H2,1H3,(H,20,23)(H,21,22)/t12-/m1/s1
InChIKeyWCUWVONBLQMHIS-GFCCVEGCSA-N
MW315.34 g/mol
LogP3.59
Rot. Bonds6

About 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid

3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid (PubChem CID 97234530) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid
PubChem CID97234530
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid
SMILESC[C@@H](C(=O)Nc1ccc(CCC(=O)O)cc1)c1ccccc1F
InChIInChI=1S/C18H18FNO3/c1-12(15-4-2-3-5-16(15)19)18(23)20-14-9-6-13(7-10-14)8-11-17(21)22/h2-7,9-10,12H,8,11H2,1H3,(H,20,23)(H,21,22)/t12-/m1/s1
InChIKeyWCUWVONBLQMHIS-GFCCVEGCSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
CID 119252366
3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 119252450
N-(4-ethoxy-3-methylphenyl)-2-(2-fluorophenyl)propanamide
CID 86902867
3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid
CID 174458867
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid
CID 115340042
3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
CID 107570295
3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 75482470
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid (CID 97234530) is 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid is C[C@@H](C(=O)Nc1ccc(CCC(=O)O)cc1)c1ccccc1F.
What is the InChIKey of 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid?
The InChIKey is WCUWVONBLQMHIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12(15-4-2-3-5-16(15)19)18(23)20-14-9-6-13(7-10-14)8-11-17(21)22/h2-7,9-10,12H,8,11H2,1H3,(H,20,23)(H,21,22)/t12-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid?
3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 97234530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).