4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid

C13H16BrNO4 — CID 113295975

IUPAC4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1cc(Br)ccc1C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8(5-12(16)17)7-15-13(18)10-4-3-9(14)6-11(10)19-2/h3-4,6,8H,5,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMLRDDLXFSRMPCG-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.30
Rot. Bonds6

About 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid

4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 113295975) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID113295975
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1cc(Br)ccc1C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8(5-12(16)17)7-15-13(18)10-4-3-9(14)6-11(10)19-2/h3-4,6,8H,5,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMLRDDLXFSRMPCG-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-methoxy-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906384
4-bromo-N-(2-ethoxypropyl)-2-methoxybenzamide
CID 115648993
4-bromo-N-(2-bromo-4-methylpentyl)-2-methoxybenzamide
CID 107157714
4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 81063117
4-bromo-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103726237
5-bromo-N-(3-hydroxy-2-methylpropyl)-2-methoxybenzamide
CID 113278453
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
4-bromo-2-methoxy-N-(2,2,3-trimethylbutyl)benzamide
CID 114100346
2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid
CID 113295972
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886
4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 115368589

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid (CID 113295975) is 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid is COc1cc(Br)ccc1C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is MLRDDLXFSRMPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(5-12(16)17)7-15-13(18)10-4-3-9(14)6-11(10)19-2/h3-4,6,8H,5,7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid?
4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 113295975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).