3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid

C15H20BrNO3 — CID 62825779

IUPAC3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-3-17(10-11(2)15(19)20)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20)
InChIKeyFBZPERMYALULHB-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.95
Rot. Bonds7

About 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid

3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62825779) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62825779
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-3-17(10-11(2)15(19)20)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20)
InChIKeyFBZPERMYALULHB-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 60830103
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107729348
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 112792574
3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid
CID 119228760
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
3-(3-aminophenyl)-N-benzyl-N-ethylpropanamide
CID 28713346
3-[ethyl-[2-(3-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851250
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
6-(3-bromophenyl)-2-methylhexan-3-one
CID 64505952

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid (CID 62825779) is 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)CCc1cccc(Br)c1.
What is the InChIKey of 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is FBZPERMYALULHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-17(10-11(2)15(19)20)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid?
3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 342.23 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62825779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).