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

C11H11BrClNO4 — CID 114006650

IUPAC(2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H11BrClNO4/c12-6-1-2-7(8(13)5-6)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyXSRKRZBUYMKFHG-VIFPVBQESA-N
MW336.57 g/mol
LogP1.67
Rot. Bonds5

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

(2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 114006650) has the molecular formula C11H11BrClNO4 and a molecular weight of 336.57 g/mol. Its IUPAC name is (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID114006650
Molecular FormulaC11H11BrClNO4
Molecular Weight336.57 g/mol
Exact Mass334.96
IUPAC Name(2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H11BrClNO4/c12-6-1-2-7(8(13)5-6)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyXSRKRZBUYMKFHG-VIFPVBQESA-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

Analyze (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832355
4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274
4-bromo-N-(5-bromo-4-methylpentyl)-2-chlorobenzamide
CID 114151560
4-bromo-2-chloro-N-(5-hydroxypentyl)benzamide
CID 107319112
4-bromo-2-chloro-N-(2-hydroxypentyl)benzamide
CID 113258679
4-bromo-2-chloro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113248495
(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006881
4-bromo-N-[(4-bromophenyl)methyl]-2-chlorobenzamide
CID 61401019
4-bromo-2-chloro-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102914681
4-bromo-2-chloro-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 82994336

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid (CID 114006650) is (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid is O=C(NCC[C@H](O)C(=O)O)c1ccc(Br)cc1Cl.
What is the InChIKey of (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is XSRKRZBUYMKFHG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrClNO4/c12-6-1-2-7(8(13)5-6)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(4-bromo-2-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 (2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).