methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride

C11H15BrClNO4 — CID 171254310

IUPACmethyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cc(OC)cc(Br)c1O.Cl
InChIInChI=1S/C11H14BrNO4.ClH/c1-16-6-3-7(11(15)8(12)4-6)9(13)5-10(14)17-2;/h3-4,9,15H,5,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyQKMVZKQDLCVMCN-FVGYRXGTSA-N
MW340.60 g/mol
LogP2.15
Rot. Bonds4

About methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171254310) has the molecular formula C11H15BrClNO4 and a molecular weight of 340.60 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
PubChem CID171254310
Molecular FormulaC11H15BrClNO4
Molecular Weight340.60 g/mol
Exact Mass338.99
IUPAC Namemethyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cc(OC)cc(Br)c1O.Cl
InChIInChI=1S/C11H14BrNO4.ClH/c1-16-6-3-7(11(15)8(12)4-6)9(13)5-10(14)17-2;/h3-4,9,15H,5,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyQKMVZKQDLCVMCN-FVGYRXGTSA-N
XLogP2.15
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
CID 171257790
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257647
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 131167038
2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 130699655
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
CID 171245090
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445
methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171245409
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
methyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171246679
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride (CID 171254310) is methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1cc(OC)cc(Br)c1O.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is QKMVZKQDLCVMCN-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14BrNO4.ClH/c1-16-6-3-7(11(15)8(12)4-6)9(13)5-10(14)17-2;/h3-4,9,15H,5,13H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 340.60 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171254310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).