3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid

C17H16BrNO3 — CID 53416015

IUPAC3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrNO3/c18-14-8-4-7-13(10-14)15(11-17(21)22)19-16(20)9-12-5-2-1-3-6-12/h1-8,10,15H,9,11H2,(H,19,20)(H,21,22)
InChIKeyJYOOBMKOMJYPHP-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.32
Rot. Bonds6

About 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid

3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 53416015) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
PubChem CID53416015
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrNO3/c18-14-8-4-7-13(10-14)15(11-17(21)22)19-16(20)9-12-5-2-1-3-6-12/h1-8,10,15H,9,11H2,(H,19,20)(H,21,22)
InChIKeyJYOOBMKOMJYPHP-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 100633806
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
N-[1-(3-bromophenyl)-2-hydroxyethyl]-2-pyridin-3-ylacetamide
CID 122158945
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119192517
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120517096
(3R)-3-(3-bromophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 97233805

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid (CID 53416015) is 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid is O=C(O)CC(NC(=O)Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is JYOOBMKOMJYPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-14-8-4-7-13(10-14)15(11-17(21)22)19-16(20)9-12-5-2-1-3-6-12/h1-8,10,15H,9,11H2,(H,19,20)(H,21,22).
What are the key properties of 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 362.22 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 53416015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).