4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid

C11H11BrClNO4 — CID 107832355

IUPAC4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H11BrClNO4/c12-7-2-1-6(5-8(7)13)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)
InChIKeyBBJVCMKYUFWPLY-UHFFFAOYSA-N
MW336.57 g/mol
LogP1.67
Rot. Bonds5

About 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid

4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 107832355) has the molecular formula C11H11BrClNO4 and a molecular weight of 336.57 g/mol. Its IUPAC name is 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID107832355
Molecular FormulaC11H11BrClNO4
Molecular Weight336.57 g/mol
Exact Mass334.96
IUPAC Name4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H11BrClNO4/c12-7-2-1-6(5-8(7)13)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)
InChIKeyBBJVCMKYUFWPLY-UHFFFAOYSA-N
XLogP1.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81295761
(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841614
4-bromo-N-(4-bromopentyl)-3-chlorobenzamide
CID 106130615
(2S)-4-[(3,5-dichlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107834723
(2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006650
N-(4-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81290247
3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107997968
4-bromo-3-chloro-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 81295924
4-[(4-carbamoylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832721
4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274
4-bromo-3-chloro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103773770
(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006881

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid (CID 107832355) is 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is BBJVCMKYUFWPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO4/c12-7-2-1-6(5-8(7)13)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18).
What are the key properties of 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 336.57 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107832355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).