(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid

C11H12BrNO3 — CID 57148038

IUPAC(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)CBr)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO3/c12-6-10(14)8-3-1-7(2-4-8)5-9(13)11(15)16/h1-4,9H,5-6,13H2,(H,15,16)/t9-/m0/s1
InChIKeyRECHJOLMOMKLOH-VIFPVBQESA-N
MW286.13 g/mol
LogP1.22
Rot. Bonds5

About (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid (PubChem CID 57148038) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
PubChem CID57148038
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)CBr)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO3/c12-6-10(14)8-3-1-7(2-4-8)5-9(13)11(15)16/h1-4,9H,5-6,13H2,(H,15,16)/t9-/m0/s1
InChIKeyRECHJOLMOMKLOH-VIFPVBQESA-N
XLogP1.22
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid (CID 57148038) is (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid is N[C@@H](Cc1ccc(C(=O)CBr)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid?
The InChIKey is RECHJOLMOMKLOH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-6-10(14)8-3-1-7(2-4-8)5-9(13)11(15)16/h1-4,9H,5-6,13H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid has a molecular weight of 286.13 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid is sourced from PubChem (CID 57148038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).