3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

C18H18BrNO5 — CID 4020032

IUPAC3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H18BrNO5/c1-24-13-6-3-11(4-7-13)15(10-17(21)22)20-18(23)12-5-8-16(25-2)14(19)9-12/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQMYRFMWYEWGADQ-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.41
Rot. Bonds7

About 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 4020032) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID4020032
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H18BrNO5/c1-24-13-6-3-11(4-7-13)15(10-17(21)22)20-18(23)12-5-8-16(25-2)14(19)9-12/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQMYRFMWYEWGADQ-UHFFFAOYSA-N
XLogP3.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7291192
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 45436828
3-(4-methoxyphenyl)-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 45342248
3-fluoro-4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51199371
3-fluoro-4-methoxy-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 27853735

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 4020032) is 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is QMYRFMWYEWGADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-24-13-6-3-11(4-7-13)15(10-17(21)22)20-18(23)12-5-8-16(25-2)14(19)9-12/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 408.25 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 4020032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).