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

C12H13BrClNO4 — CID 114024394

IUPAC4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccc(Cl)cc1Br)CC(=O)O
InChIInChI=1S/C12H13BrClNO4/c1-19-8(5-11(16)17)6-15-12(18)9-3-2-7(14)4-10(9)13/h2-4,8H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyVILJLPIUOXXTHT-UHFFFAOYSA-N
MW350.60 g/mol
LogP2.32
Rot. Bonds6

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

4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 114024394) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
PubChem CID114024394
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Name4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccc(Cl)cc1Br)CC(=O)O
InChIInChI=1S/C12H13BrClNO4/c1-19-8(5-11(16)17)6-15-12(18)9-3-2-7(14)4-10(9)13/h2-4,8H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyVILJLPIUOXXTHT-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
2-bromo-4-chloro-N-(2-methoxypropyl)benzamide
CID 102737720
methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate
CID 107994403
4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 103153043
2-bromo-4-chloro-N-(2-ethylbutyl)benzamide
CID 113257506
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158599
4-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
CID 103153008
2-bromo-N-(2-bromopentyl)-4-chlorobenzamide
CID 107994234
2-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 103763962
2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 107990240

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid (CID 114024394) is 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1ccc(Cl)cc1Br)CC(=O)O.
What is the InChIKey of 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is VILJLPIUOXXTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c1-19-8(5-11(16)17)6-15-12(18)9-3-2-7(14)4-10(9)13/h2-4,8H,5-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid?
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid has a molecular weight of 350.60 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 114024394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).