3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid

C14H19NO6 — CID 43410447

IUPAC3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
SMILESCOc1ccc(C(=O)NC(C)CC(=O)O)c(OC)c1OC
InChIInChI=1S/C14H19NO6/c1-8(7-11(16)17)15-14(18)9-5-6-10(19-2)13(21-4)12(9)20-3/h5-6,8H,7H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyRCHZTAOTXDOGRG-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.31
Rot. Bonds7

About 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid

3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid (PubChem CID 43410447) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
PubChem CID43410447
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
SMILESCOc1ccc(C(=O)NC(C)CC(=O)O)c(OC)c1OC
InChIInChI=1S/C14H19NO6/c1-8(7-11(16)17)15-14(18)9-5-6-10(19-2)13(21-4)12(9)20-3/h5-6,8H,7H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyRCHZTAOTXDOGRG-UHFFFAOYSA-N
XLogP1.31
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
CID 43240642
(3R)-3-[(2-methoxybenzoyl)amino]butanoic acid
CID 93262749
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 62092430
2,3-dimethoxy-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 837030
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-2,3,4-trimethoxybenzamide
CID 60574123
N-[(2S)-2-hydroxypropyl]-2,3,4-trimethoxybenzamide
CID 83030336
N-(1-hydroxypentan-3-yl)-2,3,4-trimethoxybenzamide
CID 115735137
2,3,4-trimethoxy-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]benzamide
CID 60572108
N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide
CID 114302515
N-[1-(2,4-difluorophenyl)ethyl]-2,3,4-trimethoxybenzamide
CID 51150413
ethyl 2-[(2,3,4-trimethoxybenzoyl)amino]acetate
CID 60816133

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid (CID 43410447) is 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid is COc1ccc(C(=O)NC(C)CC(=O)O)c(OC)c1OC.
What is the InChIKey of 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid?
The InChIKey is RCHZTAOTXDOGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-8(7-11(16)17)15-14(18)9-5-6-10(19-2)13(21-4)12(9)20-3/h5-6,8H,7H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid?
3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 43410447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).