(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid

C16H16FNO2 — CID 162376814

IUPAC(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C16H16FNO2/c1-18-15(16(19)20)10-11-2-4-12(5-3-11)13-6-8-14(17)9-7-13/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyCPJOFVWBLLOKSY-HNNXBMFYSA-N
MW273.31 g/mol
LogP2.71
Rot. Bonds5

About (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid

(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid (PubChem CID 162376814) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
PubChem CID162376814
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C16H16FNO2/c1-18-15(16(19)20)10-11-2-4-12(5-3-11)13-6-8-14(17)9-7-13/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyCPJOFVWBLLOKSY-HNNXBMFYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
CID 146563114
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)-2-phenylacetyl]amino]propanoic acid
CID 155171058

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid (CID 162376814) is (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid?
The InChIKey is CPJOFVWBLLOKSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-18-15(16(19)20)10-11-2-4-12(5-3-11)13-6-8-14(17)9-7-13/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid?
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 162376814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).