3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid

C16H16BrN3O3 — CID 166275693

IUPAC3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid
SMILESO=C(CCc1ccncn1)NC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H16BrN3O3/c17-12-3-1-2-11(8-12)9-14(16(22)23)20-15(21)5-4-13-6-7-18-10-19-13/h1-3,6-8,10,14H,4-5,9H2,(H,20,21)(H,22,23)
InChIKeyLODZQJWUTHXEPS-UHFFFAOYSA-N
MW378.23 g/mol
LogP1.98
Rot. Bonds7

About 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid

3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid (PubChem CID 166275693) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid
PubChem CID166275693
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid
SMILESO=C(CCc1ccncn1)NC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H16BrN3O3/c17-12-3-1-2-11(8-12)9-14(16(22)23)20-15(21)5-4-13-6-7-18-10-19-13/h1-3,6-8,10,14H,4-5,9H2,(H,20,21)(H,22,23)
InChIKeyLODZQJWUTHXEPS-UHFFFAOYSA-N
XLogP1.98
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
1-(3-bromophenyl)-N-(pyrimidin-4-ylmethyl)methanamine
CID 62748377
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366912
3-hydroxy-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 114289566
3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
CID 113415870
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
2-(3-bromophenyl)-1-pyrimidin-4-ylethanamine
CID 63987893
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid (CID 166275693) is 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid is O=C(CCc1ccncn1)NC(Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid?
The InChIKey is LODZQJWUTHXEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c17-12-3-1-2-11(8-12)9-14(16(22)23)20-15(21)5-4-13-6-7-18-10-19-13/h1-3,6-8,10,14H,4-5,9H2,(H,20,21)(H,22,23).
What are the key properties of 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid?
3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid has a molecular weight of 378.23 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(3-pyrimidin-4-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 166275693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).