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

C14H16BrNO5 — CID 119346511

IUPAC2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N(C)CC(=O)O
InChIInChI=1S/C14H16BrNO5/c1-16(8-14(19)20)13(18)6-4-11(17)10-7-9(15)3-5-12(10)21-2/h3,5,7H,4,6,8H2,1-2H3,(H,19,20)
InChIKeyJERCBOFNJHXSDH-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.96
Rot. Bonds7

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

2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid (PubChem CID 119346511) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid
PubChem CID119346511
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N(C)CC(=O)O
InChIInChI=1S/C14H16BrNO5/c1-16(8-14(19)20)13(18)6-4-11(17)10-7-9(15)3-5-12(10)21-2/h3,5,7H,4,6,8H2,1-2H3,(H,19,20)
InChIKeyJERCBOFNJHXSDH-UHFFFAOYSA-N
XLogP1.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362742
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119546617
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 43023156
1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119563675
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
2-[(2,5-dibromobenzoyl)-methylamino]acetic acid
CID 114367825
1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 50850566

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid (CID 119346511) is 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid is COc1ccc(Br)cc1C(=O)CCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid?
The InChIKey is JERCBOFNJHXSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-16(8-14(19)20)13(18)6-4-11(17)10-7-9(15)3-5-12(10)21-2/h3,5,7H,4,6,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid?
2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid has a molecular weight of 358.19 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid is sourced from PubChem (CID 119346511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).