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

C14H18N2O6 — CID 119348890

IUPAC2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NC(C)C(=O)O)cc(NC(C)=O)c1OC
InChIInChI=1S/C14H18N2O6/c1-7(14(19)20)15-13(18)9-5-10(16-8(2)17)12(22-4)11(6-9)21-3/h5-7H,1-4H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXHYIVHLXQALJMD-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.87
Rot. Bonds6

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

2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 119348890) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid
PubChem CID119348890
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NC(C)C(=O)O)cc(NC(C)=O)c1OC
InChIInChI=1S/C14H18N2O6/c1-7(14(19)20)15-13(18)9-5-10(16-8(2)17)12(22-4)11(6-9)21-3/h5-7H,1-4H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXHYIVHLXQALJMD-UHFFFAOYSA-N
XLogP0.87
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 92922298
(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid
CID 120614500
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
3-acetamido-N-(2-amino-1-cyclopropylethyl)-4,5-dimethoxybenzamide;hydrochloride
CID 119613286
3-acetamido-N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxybenzamide
CID 119589329
3-acetamido-N-(2-amino-2-phenylethyl)-4,5-dimethoxybenzamide;hydrochloride
CID 119527646
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid (CID 119348890) is 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid is COc1cc(C(=O)NC(C)C(=O)O)cc(NC(C)=O)c1OC.
What is the InChIKey of 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid?
The InChIKey is XHYIVHLXQALJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-7(14(19)20)15-13(18)9-5-10(16-8(2)17)12(22-4)11(6-9)21-3/h5-7H,1-4H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid?
2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 310.31 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 119348890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).