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

C10H9BrClNO4 — CID 107997968

IUPAC3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H9BrClNO4/c11-6-3-5(1-2-7(6)12)9(15)13-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)
InChIKeyZHUIPPAWNYFGHG-UHFFFAOYSA-N
MW322.54 g/mol
LogP1.28
Rot. Bonds4

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

3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107997968) has the molecular formula C10H9BrClNO4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID107997968
Molecular FormulaC10H9BrClNO4
Molecular Weight322.54 g/mol
Exact Mass320.94
IUPAC Name3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H9BrClNO4/c11-6-3-5(1-2-7(6)12)9(15)13-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)
InChIKeyZHUIPPAWNYFGHG-UHFFFAOYSA-N
XLogP1.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-chloro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 103842939
3-bromo-4-chloro-N-(2-hydroxy-4-methylpentyl)benzamide
CID 103842950
(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006812
4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832355
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
CID 107994072
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107998015
3-bromo-4-chloro-N-[2-(dimethylamino)-3-ethylpentyl]benzamide
CID 107999470
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006398
3-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 103842937
2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid (CID 107997968) is 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is ZHUIPPAWNYFGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO4/c11-6-3-5(1-2-7(6)12)9(15)13-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17).
What are the key properties of 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid?
3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 322.54 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107997968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).