2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid

C14H18BrNO4 — CID 115368583

IUPAC2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
SMILESCOc1cc(Br)ccc1C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-8(2)6-11(14(18)19)16-13(17)10-5-4-9(15)7-12(10)20-3/h4-5,7-8,11H,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCBGOERSGGZGVBM-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.69
Rot. Bonds6

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

2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid (PubChem CID 115368583) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
PubChem CID115368583
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
SMILESCOc1cc(Br)ccc1C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-8(2)6-11(14(18)19)16-13(17)10-5-4-9(15)7-12(10)20-3/h4-5,7-8,11H,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCBGOERSGGZGVBM-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 113295962
4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 115368589
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
(2R)-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975862
(2R)-2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylpentanoic acid
CID 105063148
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
4-bromo-N-(2-bromo-4-methylpentyl)-2-methoxybenzamide
CID 107157714
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
CID 115369120
4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide
CID 115631363

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid (CID 115368583) is 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid is COc1cc(Br)ccc1C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is CBGOERSGGZGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-8(2)6-11(14(18)19)16-13(17)10-5-4-9(15)7-12(10)20-3/h4-5,7-8,11H,6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid?
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 115368583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).