methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate

C10H11Br2NO2 — CID 134210491

IUPACmethyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C10H11Br2NO2/c1-15-10(14)9(13)4-6-2-7(11)5-8(12)3-6/h2-3,5,9H,4,13H2,1H3/t9-/m0/s1
InChIKeyIMFZWTSNURHXNT-VIFPVBQESA-N
MW337.01 g/mol
LogP2.25
Rot. Bonds3

About methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate

methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate (PubChem CID 134210491) has the molecular formula C10H11Br2NO2 and a molecular weight of 337.01 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
PubChem CID134210491
Molecular FormulaC10H11Br2NO2
Molecular Weight337.01 g/mol
Exact Mass334.92
IUPAC Namemethyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C10H11Br2NO2/c1-15-10(14)9(13)4-6-2-7(11)5-8(12)3-6/h2-3,5,9H,4,13H2,1H3/t9-/m0/s1
InChIKeyIMFZWTSNURHXNT-VIFPVBQESA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.01
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 11545546
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
CID 5109385
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
CID 171238392
methyl (2R)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propanoate
CID 124518463
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate (CID 134210491) is methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate is COC(=O)[C@@H](N)Cc1cc(Br)cc(Br)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate?
The InChIKey is IMFZWTSNURHXNT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11Br2NO2/c1-15-10(14)9(13)4-6-2-7(11)5-8(12)3-6/h2-3,5,9H,4,13H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate?
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate has a molecular weight of 337.01 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate is sourced from PubChem (CID 134210491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).