4-[3-(2-bromophenyl)propanoylamino]butanoic acid

C13H16BrNO3 — CID 75428748

IUPAC4-[3-(2-bromophenyl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCc1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c14-11-5-2-1-4-10(11)7-8-12(16)15-9-3-6-13(17)18/h1-2,4-5H,3,6-9H2,(H,15,16)(H,17,18)
InChIKeyOUSBZQFABZFATC-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.36
Rot. Bonds7

About 4-[3-(2-bromophenyl)propanoylamino]butanoic acid

4-[3-(2-bromophenyl)propanoylamino]butanoic acid (PubChem CID 75428748) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)propanoylamino]butanoic acid
PubChem CID75428748
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[3-(2-bromophenyl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCc1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c14-11-5-2-1-4-10(11)7-8-12(16)15-9-3-6-13(17)18/h1-2,4-5H,3,6-9H2,(H,15,16)(H,17,18)
InChIKeyOUSBZQFABZFATC-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid
CID 115729925
3-(2-bromophenyl)-N-hydroxypropanamide
CID 130732789
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
3-(2-bromophenyl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 55822824
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
CID 122006510
methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate
CID 115174690
3-(2-bromophenyl)-N-[2-(dimethylamino)-2-oxoethyl]propanamide
CID 51085814
N-[2-(2-bromophenyl)ethyl]-3-methylsulfanylpropanamide
CID 71935204
4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid
CID 167842148
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
2-(2-bromophenyl)-N-(2-phenylethyl)acetamide
CID 86025438
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(2-bromophenyl)propanoylamino]butanoic acid (CID 75428748) is 4-[3-(2-bromophenyl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2-bromophenyl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(2-bromophenyl)propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCc1ccccc1Br.
What is the InChIKey of 4-[3-(2-bromophenyl)propanoylamino]butanoic acid?
The InChIKey is OUSBZQFABZFATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-11-5-2-1-4-10(11)7-8-12(16)15-9-3-6-13(17)18/h1-2,4-5H,3,6-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(2-bromophenyl)propanoylamino]butanoic acid?
4-[3-(2-bromophenyl)propanoylamino]butanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 75428748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).