methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride

C10H11Br3ClNO3 — CID 171245090

IUPACmethyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1c(Br)cc(Br)c(O)c1Br.Cl
InChIInChI=1S/C10H10Br3NO3.ClH/c1-17-7(15)3-6(14)8-4(11)2-5(12)10(16)9(8)13;/h2,6,16H,3,14H2,1H3;1H/t6-;/m0./s1
InChIKeyLXRVUEQZSDABCP-RGMNGODLSA-N
MW468.37 g/mol
LogP3.66
Rot. Bonds3

About methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 171245090) has the molecular formula C10H11Br3ClNO3 and a molecular weight of 468.37 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
PubChem CID171245090
Molecular FormulaC10H11Br3ClNO3
Molecular Weight468.37 g/mol
Exact Mass464.80
IUPAC Namemethyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1c(Br)cc(Br)c(O)c1Br.Cl
InChIInChI=1S/C10H10Br3NO3.ClH/c1-17-7(15)3-6(14)8-4(11)2-5(12)10(16)9(8)13;/h2,6,16H,3,14H2,1H3;1H/t6-;/m0./s1
InChIKeyLXRVUEQZSDABCP-RGMNGODLSA-N
XLogP3.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
2,4,6-tribromo-3-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171236025
methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
CID 171253064
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
CID 131342741
3-[(1R)-1-amino-3-methylbutyl]-2,4,6-tribromophenol
CID 131530626
methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255683
methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
CID 171257790

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride (CID 171245090) is methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1c(Br)cc(Br)c(O)c1Br.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is LXRVUEQZSDABCP-RGMNGODLSA-N. The full InChI is InChI=1S/C10H10Br3NO3.ClH/c1-17-7(15)3-6(14)8-4(11)2-5(12)10(16)9(8)13;/h2,6,16H,3,14H2,1H3;1H/t6-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 468.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171245090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).