3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride

C18H21ClFNO2 — CID 175327063

IUPAC3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride
SMILESCc1ccccc1-c1cc(C)c(F)c(C(N)CC(=O)O)c1C.Cl
InChIInChI=1S/C18H20FNO2.ClH/c1-10-6-4-5-7-13(10)14-8-11(2)18(19)17(12(14)3)15(20)9-16(21)22;/h4-8,15H,9,20H2,1-3H3,(H,21,22);1H
InChIKeyZEDFAIOOBNNMFR-UHFFFAOYSA-N
MW337.82 g/mol
LogP4.31
Rot. Bonds4

About 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride

3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride (PubChem CID 175327063) has the molecular formula C18H21ClFNO2 and a molecular weight of 337.82 g/mol. Its IUPAC name is 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride
PubChem CID175327063
Molecular FormulaC18H21ClFNO2
Molecular Weight337.82 g/mol
Exact Mass337.12
IUPAC Name3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride
SMILESCc1ccccc1-c1cc(C)c(F)c(C(N)CC(=O)O)c1C.Cl
InChIInChI=1S/C18H20FNO2.ClH/c1-10-6-4-5-7-13(10)14-8-11(2)18(19)17(12(14)3)15(20)9-16(21)22;/h4-8,15H,9,20H2,1-3H3,(H,21,22);1H
InChIKeyZEDFAIOOBNNMFR-UHFFFAOYSA-N
XLogP4.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate
CID 175327168
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid
CID 175440601
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84800908
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 175588043
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid
CID 116902337
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride (CID 175327063) is 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride is Cc1ccccc1-c1cc(C)c(F)c(C(N)CC(=O)O)c1C.Cl.
What is the InChIKey of 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is ZEDFAIOOBNNMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2.ClH/c1-10-6-4-5-7-13(10)14-8-11(2)18(19)17(12(14)3)15(20)9-16(21)22;/h4-8,15H,9,20H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride?
3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 337.82 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 175327063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).