2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid

C15H21NO6 — CID 120702980

IUPAC2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
SMILESCCOc1ccc(C(=O)NC(CCOC)C(=O)O)cc1OC
InChIInChI=1S/C15H21NO6/c1-4-22-12-6-5-10(9-13(12)21-3)14(17)16-11(15(18)19)7-8-20-2/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCPIWDJGTDBDISA-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.31
Rot. Bonds9

About 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid

2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid (PubChem CID 120702980) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
PubChem CID120702980
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
SMILESCCOc1ccc(C(=O)NC(CCOC)C(=O)O)cc1OC
InChIInChI=1S/C15H21NO6/c1-4-22-12-6-5-10(9-13(12)21-3)14(17)16-11(15(18)19)7-8-20-2/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCPIWDJGTDBDISA-UHFFFAOYSA-N
XLogP1.31
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-[(3-hydroxy-4-methoxybenzoyl)amino]pentanoic acid
CID 79726159
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336
4-ethoxy-3-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 1243127
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid (CID 120702980) is 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid is CCOc1ccc(C(=O)NC(CCOC)C(=O)O)cc1OC.
What is the InChIKey of 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid?
The InChIKey is CPIWDJGTDBDISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-4-22-12-6-5-10(9-13(12)21-3)14(17)16-11(15(18)19)7-8-20-2/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid?
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).