2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid

C12H14BrNO5 — CID 113295962

IUPAC2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
SMILESCOc1cc(Br)ccc1C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H14BrNO5/c1-19-10-6-7(13)2-3-8(10)11(16)14-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyOROGGIMQDPZMHB-UHFFFAOYSA-N
MW332.15 g/mol
LogP1.02
Rot. Bonds6

About 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid

2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 113295962) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID113295962
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
SMILESCOc1cc(Br)ccc1C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H14BrNO5/c1-19-10-6-7(13)2-3-8(10)11(16)14-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyOROGGIMQDPZMHB-UHFFFAOYSA-N
XLogP1.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 115368589
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
4-bromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methoxybenzamide
CID 106350244
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
4-hydroxy-2-[(2-hydroxy-4-methoxybenzoyl)amino]butanoic acid
CID 61243996
2-[(2,4-dimethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 62480344
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid (CID 113295962) is 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid is COc1cc(Br)ccc1C(=O)NC(CCO)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is OROGGIMQDPZMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-19-10-6-7(13)2-3-8(10)11(16)14-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid?
2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 332.15 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 113295962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).