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

C11H11BrClNO4 — CID 114006274

IUPAC4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cccc(Br)c1Cl
InChIInChI=1S/C11H11BrClNO4/c12-7-3-1-2-6(9(7)13)10(16)14-5-4-8(15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)
InChIKeyOSKRJRWPYPCLJP-UHFFFAOYSA-N
MW336.57 g/mol
LogP1.67
Rot. Bonds5

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

4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 114006274) has the molecular formula C11H11BrClNO4 and a molecular weight of 336.57 g/mol. Its IUPAC name is 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID114006274
Molecular FormulaC11H11BrClNO4
Molecular Weight336.57 g/mol
Exact Mass334.96
IUPAC Name4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cccc(Br)c1Cl
InChIInChI=1S/C11H11BrClNO4/c12-7-3-1-2-6(9(7)13)10(16)14-5-4-8(15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)
InChIKeyOSKRJRWPYPCLJP-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

(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833301
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
3-bromo-2-chloro-N-(2-hydroxyethyl)benzamide
CID 103993764
2-hydroxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 107832638
3-bromo-2-chloro-N-(4-hydroxybutyl)benzamide
CID 106842310
(2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006650
3-bromo-2-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 103979113
3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103989334
3-bromo-2-chloro-N-hexylbenzamide
CID 103975214
4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832355
(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004845
(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006881

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid (CID 114006274) is 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1cccc(Br)c1Cl.
What is the InChIKey of 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is OSKRJRWPYPCLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO4/c12-7-3-1-2-6(9(7)13)10(16)14-5-4-8(15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18).
What are the key properties of 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid?
4-[(3-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 4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).