(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid

C15H13BrN2O3 — CID 97324068

IUPAC(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C15H13BrN2O3/c16-12-3-1-2-11(8-12)13(9-14(19)20)18-15(21)10-4-6-17-7-5-10/h1-8,13H,9H2,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyZKRNDNWAUZIBDD-ZDUSSCGKSA-N
MW349.18 g/mol
LogP2.79
Rot. Bonds5

About (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid

(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid (PubChem CID 97324068) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
PubChem CID97324068
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C15H13BrN2O3/c16-12-3-1-2-11(8-12)13(9-14(19)20)18-15(21)10-4-6-17-7-5-10/h1-8,13H,9H2,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyZKRNDNWAUZIBDD-ZDUSSCGKSA-N
XLogP2.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
(3R)-3-(3-bromophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
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(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 100633806
(3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 97259318
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-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 124704259
(3R)-3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 124699211

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid (CID 97324068) is (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)c1ccncc1)c1cccc(Br)c1.
What is the InChIKey of (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid?
The InChIKey is ZKRNDNWAUZIBDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-12-3-1-2-11(8-12)13(9-14(19)20)18-15(21)10-4-6-17-7-5-10/h1-8,13H,9H2,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid?
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid has a molecular weight of 349.18 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid is sourced from PubChem (CID 97324068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).