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

C14H19NO5 — CID 81063117

IUPAC4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(C(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-9(6-13(16)17)8-15-14(18)11-7-10(19-2)4-5-12(11)20-3/h4-5,7,9H,6,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXSEQFERHEHKVNZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.54
Rot. Bonds7

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

4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 81063117) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID81063117
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(C(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-9(6-13(16)17)8-15-14(18)11-7-10(19-2)4-5-12(11)20-3/h4-5,7,9H,6,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXSEQFERHEHKVNZ-UHFFFAOYSA-N
XLogP1.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminopropyl)-2,5-dimethoxybenzamide
CID 63731879
N-(2-hydroxy-3-methylbutyl)-2,5-dimethoxybenzamide
CID 115701620
2,5-dimethoxy-N-[(2R)-2-phenylpropyl]benzamide
CID 8624150
4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 113295975
N-(2-amino-4-methylpentyl)-2,5-dimethoxybenzamide
CID 107158831
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid
CID 120689709
3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
2-[(2,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 43357821
5-chloro-N-(4-hydroxy-2-methylbutyl)-2-methoxybenzamide
CID 66109284

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid (CID 81063117) is 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid is COc1ccc(OC)c(C(=O)NCC(C)CC(=O)O)c1.
What is the InChIKey of 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is XSEQFERHEHKVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(6-13(16)17)8-15-14(18)11-7-10(19-2)4-5-12(11)20-3/h4-5,7,9H,6,8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81063117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).