4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid

C14H18BrNO5 — CID 80537436

IUPAC4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCOc1cc(C(=O)NCCC(C)C(=O)O)cc(OC)c1Br
InChIInChI=1S/C14H18BrNO5/c1-8(14(18)19)4-5-16-13(17)9-6-10(20-2)12(15)11(7-9)21-3/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKRYYYOZLZFQQKI-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.31
Rot. Bonds7

About 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid

4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80537436) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
PubChem CID80537436
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCOc1cc(C(=O)NCCC(C)C(=O)O)cc(OC)c1Br
InChIInChI=1S/C14H18BrNO5/c1-8(14(18)19)4-5-16-13(17)9-6-10(20-2)12(15)11(7-9)21-3/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKRYYYOZLZFQQKI-UHFFFAOYSA-N
XLogP2.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-4-bromo-3,5-dimethoxybenzamide;hydrochloride
CID 119494813
4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80539032
4-bromo-N-(2-hydroxyethyl)-3,5-dimethoxybenzamide
CID 43392944
4-bromo-3,5-dimethoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499922
3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167441
4-bromo-N-[(2R)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 83031498
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
4-bromo-N-hexyl-3,5-dimethoxybenzamide
CID 32646709
4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538251
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
3-[(3,5-dimethoxy-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 62675124

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid (CID 80537436) is 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid is COc1cc(C(=O)NCCC(C)C(=O)O)cc(OC)c1Br.
What is the InChIKey of 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is KRYYYOZLZFQQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-8(14(18)19)4-5-16-13(17)9-6-10(20-2)12(15)11(7-9)21-3/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid?
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 360.20 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80537436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).