3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid

C12H14BrNO6 — CID 66167441

IUPAC3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
SMILESCOc1cc(C(=O)NCC(O)C(=O)O)cc(OC)c1Br
InChIInChI=1S/C12H14BrNO6/c1-19-8-3-6(4-9(20-2)10(8)13)11(16)14-5-7(15)12(17)18/h3-4,7,15H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPFUMDXXOULMFIK-UHFFFAOYSA-N
MW348.15 g/mol
LogP0.64
Rot. Bonds6

About 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid

3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 66167441) has the molecular formula C12H14BrNO6 and a molecular weight of 348.15 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID66167441
Molecular FormulaC12H14BrNO6
Molecular Weight348.15 g/mol
Exact Mass347.00
IUPAC Name3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
SMILESCOc1cc(C(=O)NCC(O)C(=O)O)cc(OC)c1Br
InChIInChI=1S/C12H14BrNO6/c1-19-8-3-6(4-9(20-2)10(8)13)11(16)14-5-7(15)12(17)18/h3-4,7,15H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPFUMDXXOULMFIK-UHFFFAOYSA-N
XLogP0.64
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(2R)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 83031498
3-[(3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167276
4-bromo-N-(2-hydroxypentyl)-3,5-dimethoxybenzamide
CID 115700732
(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107833549
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66166244
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80537436
4-bromo-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 55655345
4-bromo-N-(2-hydroxyethyl)-3,5-dimethoxybenzamide
CID 43392944
3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 104850828
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66165173
4-bromo-3,5-dimethoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499922
(2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 104964557

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid (CID 66167441) is 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid is COc1cc(C(=O)NCC(O)C(=O)O)cc(OC)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is PFUMDXXOULMFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6/c1-19-8-3-6(4-9(20-2)10(8)13)11(16)14-5-7(15)12(17)18/h3-4,7,15H,5H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid?
3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 348.15 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).