methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate

C10H11BrFNO2 — CID 68768500

IUPACmethyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFNO2/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6/h2-4,9H,5,13H2,1H3/t9-/m0/s1
InChIKeyVYABIKSVSBZGAS-VIFPVBQESA-N
MW276.11 g/mol
LogP1.63
Rot. Bonds3

About methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate

methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate (PubChem CID 68768500) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
PubChem CID68768500
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Namemethyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFNO2/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6/h2-4,9H,5,13H2,1H3/t9-/m0/s1
InChIKeyVYABIKSVSBZGAS-VIFPVBQESA-N
XLogP1.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
CID 141024955
2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
CID 22669267
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
CID 11523545
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate (CID 68768500) is methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(F)c(Br)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate?
The InChIKey is VYABIKSVSBZGAS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6/h2-4,9H,5,13H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate?
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate has a molecular weight of 276.11 g/mol, XLogP of 1.63, 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-fluorophenyl)propanoate is sourced from PubChem (CID 68768500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).