(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid

C17H18FNO2 — CID 135366884

IUPAC(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cc(F)cc([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C17H18FNO2/c1-10-4-3-5-11(2)17(10)13-6-12(7-14(18)8-13)15(19)9-16(20)21/h3-8,15H,9,19H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyIWWBCQBWUFHYDN-HNNXBMFYSA-N
MW287.33 g/mol
LogP3.58
Rot. Bonds4

About (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid

(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid (PubChem CID 135366884) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
PubChem CID135366884
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cc(F)cc([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C17H18FNO2/c1-10-4-3-5-11(2)17(10)13-6-12(7-14(18)8-13)15(19)9-16(20)21/h3-8,15H,9,19H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyIWWBCQBWUFHYDN-HNNXBMFYSA-N
XLogP3.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139580030
(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid
CID 135367087
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 84790187
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
CID 130744383
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid (CID 135366884) is (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid is Cc1cccc(C)c1-c1cc(F)cc([C@@H](N)CC(=O)O)c1.
What is the InChIKey of (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid?
The InChIKey is IWWBCQBWUFHYDN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-10-4-3-5-11(2)17(10)13-6-12(7-14(18)8-13)15(19)9-16(20)21/h3-8,15H,9,19H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid?
(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid is sourced from PubChem (CID 135366884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).