2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid

C16H13Br2NO3 — CID 10342440

IUPAC2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1)C(=O)O
InChIInChI=1S/C16H13Br2NO3/c17-11-5-6-13(18)12(8-11)15(20)10-3-1-9(2-4-10)7-14(19)16(21)22/h1-6,8,14H,7,19H2,(H,21,22)
InChIKeyIKZAVBGLINDNHG-UHFFFAOYSA-N
MW427.09 g/mol
LogP3.40
Rot. Bonds5

About 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid

2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid (PubChem CID 10342440) has the molecular formula C16H13Br2NO3 and a molecular weight of 427.09 g/mol. Its IUPAC name is 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
PubChem CID10342440
Molecular FormulaC16H13Br2NO3
Molecular Weight427.09 g/mol
Exact Mass424.93
IUPAC Name2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1)C(=O)O
InChIInChI=1S/C16H13Br2NO3/c17-11-5-6-13(18)12(8-11)15(20)10-3-1-9(2-4-10)7-14(19)16(21)22/h1-6,8,14H,7,19H2,(H,21,22)
InChIKeyIKZAVBGLINDNHG-UHFFFAOYSA-N
XLogP3.40
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.09
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate
CID 10026290
(2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
CID 10389914
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
CID 57148038
(2,5-dibromophenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 115812427
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
(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
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid (CID 10342440) is 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid is NC(Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid?
The InChIKey is IKZAVBGLINDNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO3/c17-11-5-6-13(18)12(8-11)15(20)10-3-1-9(2-4-10)7-14(19)16(21)22/h1-6,8,14H,7,19H2,(H,21,22).
What are the key properties of 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid?
2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid has a molecular weight of 427.09 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 10342440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).