3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid

C15H18BrNO5 — CID 119362742

IUPAC3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H18BrNO5/c1-17(8-7-15(20)21)14(19)6-4-12(18)11-9-10(16)3-5-13(11)22-2/h3,5,9H,4,6-8H2,1-2H3,(H,20,21)
InChIKeyPSWKERXHIVOGMQ-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.35
Rot. Bonds8

About 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid

3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid (PubChem CID 119362742) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid
PubChem CID119362742
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H18BrNO5/c1-17(8-7-15(20)21)14(19)6-4-12(18)11-9-10(16)3-5-13(11)22-2/h3,5,9H,4,6-8H2,1-2H3,(H,20,21)
InChIKeyPSWKERXHIVOGMQ-UHFFFAOYSA-N
XLogP2.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid
CID 119346511
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide
CID 115139416
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 43023156
1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 50850566
4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051290
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
CID 120525052
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid (CID 119362742) is 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid is COc1ccc(Br)cc1C(=O)CCC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid?
The InChIKey is PSWKERXHIVOGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-17(8-7-15(20)21)14(19)6-4-12(18)11-9-10(16)3-5-13(11)22-2/h3,5,9H,4,6-8H2,1-2H3,(H,20,21).
What are the key properties of 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid?
3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid has a molecular weight of 372.22 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).