(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride

C10H13ClFNO2 — CID 162344184

IUPAC(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
SMILESCc1cc(C[C@H](N)C(=O)O)ccc1F.Cl
InChIInChI=1S/C10H12FNO2.ClH/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKeyDLBWFICBUDAUNN-FVGYRXGTSA-N
MW233.67 g/mol
LogP1.51
Rot. Bonds3

About (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride (PubChem CID 162344184) has the molecular formula C10H13ClFNO2 and a molecular weight of 233.67 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
PubChem CID162344184
Molecular FormulaC10H13ClFNO2
Molecular Weight233.67 g/mol
Exact Mass233.06
IUPAC Name(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
SMILESCc1cc(C[C@H](N)C(=O)O)ccc1F.Cl
InChIInChI=1S/C10H12FNO2.ClH/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKeyDLBWFICBUDAUNN-FVGYRXGTSA-N
XLogP1.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
CID 115181057
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
(2S)-2-amino-3-[3-(fluoromethyl)-4-methylphenyl]propanoic acid
CID 144937817
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
CID 141024955
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride (CID 162344184) is (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride is Cc1cc(C[C@H](N)C(=O)O)ccc1F.Cl.
What is the InChIKey of (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride?
The InChIKey is DLBWFICBUDAUNN-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12FNO2.ClH/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride has a molecular weight of 233.67 g/mol, XLogP of 1.51, 3 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-fluoro-3-methylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 162344184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).