3-[3-(3-bromophenyl)propanoylamino]propanoic acid

C12H14BrNO3 — CID 43240494

IUPAC3-[3-(3-bromophenyl)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c13-10-3-1-2-9(8-10)4-5-11(15)14-7-6-12(16)17/h1-3,8H,4-7H2,(H,14,15)(H,16,17)
InChIKeyWAEWRTNYEIULCC-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.97
Rot. Bonds6

About 3-[3-(3-bromophenyl)propanoylamino]propanoic acid

3-[3-(3-bromophenyl)propanoylamino]propanoic acid (PubChem CID 43240494) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)propanoylamino]propanoic acid
PubChem CID43240494
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[3-(3-bromophenyl)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c13-10-3-1-2-9(8-10)4-5-11(15)14-7-6-12(16)17/h1-3,8H,4-7H2,(H,14,15)(H,16,17)
InChIKeyWAEWRTNYEIULCC-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
3-(3-bromophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119502303
2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
CID 43387616
3-(3-bromophenyl)-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 127122417
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083
N-(3-aminobutyl)-3-(3-bromophenyl)propanamide
CID 119497411
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524
2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid
CID 60667850
3-(3-bromophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717586
3-(3-bromophenyl)-N-(3-butoxypropyl)propanamide
CID 127122247
2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
CID 115429457

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(3-bromophenyl)propanoylamino]propanoic acid (CID 43240494) is 3-[3-(3-bromophenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3-bromophenyl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(3-bromophenyl)propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCc1cccc(Br)c1.
What is the InChIKey of 3-[3-(3-bromophenyl)propanoylamino]propanoic acid?
The InChIKey is WAEWRTNYEIULCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-3-1-2-9(8-10)4-5-11(15)14-7-6-12(16)17/h1-3,8H,4-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(3-bromophenyl)propanoylamino]propanoic acid?
3-[3-(3-bromophenyl)propanoylamino]propanoic acid has a molecular weight of 300.15 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 43240494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).