(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid

C17H19NO2 — CID 151523268

IUPAC(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-11-4-3-5-12(2)16(11)14-8-6-13(7-9-14)10-15(18)17(19)20/h3-9,15H,10,18H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyPUXKQXYPXXGKGU-HNNXBMFYSA-N
MW269.34 g/mol
LogP2.92
Rot. Bonds4

About (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 151523268) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid
PubChem CID151523268
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-11-4-3-5-12(2)16(11)14-8-6-13(7-9-14)10-15(18)17(19)20/h3-9,15H,10,18H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyPUXKQXYPXXGKGU-HNNXBMFYSA-N
XLogP2.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-[4-(2-methylphenyl)phenyl]propanoic acid;hydrochloride
CID 131883874
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid (CID 151523268) is (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid is Cc1cccc(C)c1-c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid?
The InChIKey is PUXKQXYPXXGKGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-4-3-5-12(2)16(11)14-8-6-13(7-9-14)10-15(18)17(19)20/h3-9,15H,10,18H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 151523268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).