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

C14H19NO5 — CID 80539032

IUPAC4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCOc1cc(OC)cc(C(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-9(14(17)18)4-5-15-13(16)10-6-11(19-2)8-12(7-10)20-3/h6-9H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyLLKXYFZPFUIIFA-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.54
Rot. Bonds7

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

4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80539032) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
PubChem CID80539032
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCOc1cc(OC)cc(C(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-9(14(17)18)4-5-15-13(16)10-6-11(19-2)8-12(7-10)20-3/h6-9H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyLLKXYFZPFUIIFA-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

4-[(3,5-dimethoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107832382
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80537436
3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62663294
N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
N-(4-chloropentyl)-3,5-dimethoxybenzamide
CID 106130065
N-(3-hydroxy-4,4-dimethylpentyl)-3,5-dimethoxybenzamide
CID 90523388
N-(3-amino-4-methoxybutyl)-3,5-dimethoxybenzamide
CID 106243059
3-[(3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167276
N-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108539471
N-(3-cyanopropyl)-3,5-dimethoxybenzamide
CID 62668308
2-methyl-4-(naphthalene-2-carbonylamino)butanoic acid
CID 80538465

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid (CID 80539032) is 4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid is COc1cc(OC)cc(C(=O)NCCC(C)C(=O)O)c1.
What is the InChIKey of 4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is LLKXYFZPFUIIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(14(17)18)4-5-15-13(16)10-6-11(19-2)8-12(7-10)20-3/h6-9H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid?
4-[(3,5-dimethoxybenzoyl)amino]-2-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-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).