methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride

C9H10Br2ClNO3 — CID 171256212

IUPACmethyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1c(O)cc(Br)cc1Br.Cl
InChIInChI=1S/C9H9Br2NO3.ClH/c1-15-9(14)8(12)7-5(11)2-4(10)3-6(7)13;/h2-3,8,13H,12H2,1H3;1H/t8-;/m0./s1
InChIKeyIKQPQHMEYSUUFF-QRPNPIFTSA-N
MW375.44 g/mol
LogP2.51
Rot. Bonds2

About methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride

methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride (PubChem CID 171256212) has the molecular formula C9H10Br2ClNO3 and a molecular weight of 375.44 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride
PubChem CID171256212
Molecular FormulaC9H10Br2ClNO3
Molecular Weight375.44 g/mol
Exact Mass372.87
IUPAC Namemethyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1c(O)cc(Br)cc1Br.Cl
InChIInChI=1S/C9H9Br2NO3.ClH/c1-15-9(14)8(12)7-5(11)2-4(10)3-6(7)13;/h2-3,8,13H,12H2,1H3;1H/t8-;/m0./s1
InChIKeyIKQPQHMEYSUUFF-QRPNPIFTSA-N
XLogP2.51
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride
CID 171236695
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
methyl (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetate;hydrochloride
CID 171211605
ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256245
ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
CID 171252900
3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride
CID 171256229
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
CID 171252875
methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171258970
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride (CID 171256212) is methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride is COC(=O)[C@@H](N)c1c(O)cc(Br)cc1Br.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride?
The InChIKey is IKQPQHMEYSUUFF-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9Br2NO3.ClH/c1-15-9(14)8(12)7-5(11)2-4(10)3-6(7)13;/h2-3,8,13H,12H2,1H3;1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride has a molecular weight of 375.44 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 171256212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).