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

C14H19NO5 — CID 64672701

IUPAC3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(C(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-14(2,8-12(16)17)15-13(18)10-7-9(19-3)5-6-11(10)20-4/h5-7H,8H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyYWZICFYHRQNWRE-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.69
Rot. Bonds6

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

3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64672701) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID64672701
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(C(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-14(2,8-12(16)17)15-13(18)10-7-9(19-3)5-6-11(10)20-4/h5-7H,8H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyYWZICFYHRQNWRE-UHFFFAOYSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
N-(3-hydroxy-2-methylbutan-2-yl)-2,5-dimethoxybenzamide
CID 115884302
3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
CID 107867479
4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 81063117
3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670700
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 81283508
2,5-dimethoxy-N-(2-methoxyethoxy)benzamide
CID 79676570
5-amino-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 61091450
N'-(4-tert-butylbenzoyl)-2,5-dimethoxybenzohydrazide
CID 8639762

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid (CID 64672701) is 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid is COc1ccc(OC)c(C(=O)NC(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is YWZICFYHRQNWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,8-12(16)17)15-13(18)10-7-9(19-3)5-6-11(10)20-4/h5-7H,8H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).