ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride

C11H15Br2ClN2O2 — CID 171219035

IUPACethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Br)cc(Br)c1N.Cl
InChIInChI=1S/C11H14Br2N2O2.ClH/c1-2-17-10(16)5-9(14)7-3-6(12)4-8(13)11(7)15;/h3-4,9H,2,5,14-15H2,1H3;1H/t9-;/m0./s1
InChIKeyCBXXSGOCSKUMII-FVGYRXGTSA-N
MW402.51 g/mol
LogP3.17
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride (PubChem CID 171219035) has the molecular formula C11H15Br2ClN2O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
PubChem CID171219035
Molecular FormulaC11H15Br2ClN2O2
Molecular Weight402.51 g/mol
Exact Mass399.92
IUPAC Nameethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Br)cc(Br)c1N.Cl
InChIInChI=1S/C11H14Br2N2O2.ClH/c1-2-17-10(16)5-9(14)7-3-6(12)4-8(13)11(7)15;/h3-4,9H,2,5,14-15H2,1H3;1H/t9-;/m0./s1
InChIKeyCBXXSGOCSKUMII-FVGYRXGTSA-N
XLogP3.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
ethyl 3-(2-amino-3,5-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816730
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
CID 171246062
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride (CID 171219035) is ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(Br)cc(Br)c1N.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride?
The InChIKey is CBXXSGOCSKUMII-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14Br2N2O2.ClH/c1-2-17-10(16)5-9(14)7-3-6(12)4-8(13)11(7)15;/h3-4,9H,2,5,14-15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride has a molecular weight of 402.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171219035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).