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

C12H13BrClNO4 — CID 103153043

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

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

4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 103153043) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is 4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid
PubChem CID103153043
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Name4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccc(Br)c(Cl)c1)CC(=O)O
InChIInChI=1S/C12H13BrClNO4/c1-19-8(5-11(16)17)6-15-12(18)7-2-3-9(13)10(14)4-7/h2-4,8H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyQYWVEOJCGJXKFH-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-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
4-bromo-3-chloro-N-(2,3-dimethoxypropyl)benzamide
CID 113368724
4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152922
4-bromo-3-chloro-N-(3-chloro-2-methylpropyl)benzamide
CID 114302596
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
4-bromo-3-chloro-N-(2-methylbutyl)benzamide
CID 81308083
4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103157092
methyl 2-[(4-bromo-3-chlorobenzoyl)amino]acetate
CID 80954153
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
CID 81002442
3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 103153355
4-bromo-3-chloro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 80965532

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid (CID 103153043) is 4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1ccc(Br)c(Cl)c1)CC(=O)O.
What is the InChIKey of 4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is QYWVEOJCGJXKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c1-19-8(5-11(16)17)6-15-12(18)7-2-3-9(13)10(14)4-7/h2-4,8H,5-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid?
4-[(4-bromo-3-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-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).