methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride

C10H12BrCl2NO2 — CID 68768672

IUPACmethyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(Cl)c(Br)c1.Cl
InChIInChI=1S/C10H11BrClNO2.ClH/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m0./s1
InChIKeyIDUIDCURIFKZPD-FVGYRXGTSA-N
MW329.02 g/mol
LogP2.57
Rot. Bonds3

About methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride

methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride (PubChem CID 68768672) has the molecular formula C10H12BrCl2NO2 and a molecular weight of 329.02 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
PubChem CID68768672
Molecular FormulaC10H12BrCl2NO2
Molecular Weight329.02 g/mol
Exact Mass326.94
IUPAC Namemethyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(Cl)c(Br)c1.Cl
InChIInChI=1S/C10H11BrClNO2.ClH/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m0./s1
InChIKeyIDUIDCURIFKZPD-FVGYRXGTSA-N
XLogP2.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.02
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 11545546
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
CID 171238463
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
CID 11523545
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride (CID 68768672) is methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(Cl)c(Br)c1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride?
The InChIKey is IDUIDCURIFKZPD-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11BrClNO2.ClH/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride has a molecular weight of 329.02 g/mol, XLogP of 2.57, 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-bromo-4-chlorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 68768672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).