methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride

C11H15Cl2NO3 — CID 69314172

IUPACmethyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1cc(C)c(O)c(Cl)c1.Cl
InChIInChI=1S/C11H14ClNO3.ClH/c1-6-3-7(4-8(12)10(6)14)5-9(13)11(15)16-2;/h3-4,9,14H,5,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyLTFYFAQWVJJJEG-FVGYRXGTSA-N
MW280.15 g/mol
LogP1.82
Rot. Bonds3

About methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride

methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride (PubChem CID 69314172) has the molecular formula C11H15Cl2NO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
PubChem CID69314172
Molecular FormulaC11H15Cl2NO3
Molecular Weight280.15 g/mol
Exact Mass279.04
IUPAC Namemethyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1cc(C)c(O)c(Cl)c1.Cl
InChIInChI=1S/C11H14ClNO3.ClH/c1-6-3-7(4-8(12)10(6)14)5-9(13)11(15)16-2;/h3-4,9,14H,5,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyLTFYFAQWVJJJEG-FVGYRXGTSA-N
XLogP1.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
CID 171238397
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoate
CID 69130979
methyl 2-(3-chloro-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117333182
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
CID 171238463
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride (CID 69314172) is methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1cc(C)c(O)c(Cl)c1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride?
The InChIKey is LTFYFAQWVJJJEG-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14ClNO3.ClH/c1-6-3-7(4-8(12)10(6)14)5-9(13)11(15)16-2;/h3-4,9,14H,5,13H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride has a molecular weight of 280.15 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 69314172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).