3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid

C14H18N2O6 — CID 119214504

IUPAC3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)C(C)NC(C)=O)c1OC
InChIInChI=1S/C14H18N2O6/c1-7(15-8(2)17)13(18)16-10-5-9(14(19)20)6-11(21-3)12(10)22-4/h5-7H,1-4H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyCUGGBQRSDVZLDP-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.87
Rot. Bonds6

About 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid

3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid (PubChem CID 119214504) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
PubChem CID119214504
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)C(C)NC(C)=O)c1OC
InChIInChI=1S/C14H18N2O6/c1-7(15-8(2)17)13(18)16-10-5-9(14(19)20)6-11(21-3)12(10)22-4/h5-7H,1-4H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyCUGGBQRSDVZLDP-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

3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 119348890
3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
CID 119214268
3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214256
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid
CID 119214192
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214305
3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119214201
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid
CID 167759672

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid (CID 119214504) is 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(NC(=O)C(C)NC(C)=O)c1OC.
What is the InChIKey of 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is CUGGBQRSDVZLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-7(15-8(2)17)13(18)16-10-5-9(14(19)20)6-11(21-3)12(10)22-4/h5-7H,1-4H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid?
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic 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 3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 119214504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).