4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

C16H23NO6 — CID 16772294

IUPAC4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)NC(CC(C)C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H23NO6/c1-9(2)6-11(16(19)20)17-15(18)10-7-12(21-3)14(23-5)13(8-10)22-4/h7-9,11H,6H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyUCOFFKFPVPCXPY-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.94
Rot. Bonds8

About 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (PubChem CID 16772294) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
PubChem CID16772294
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)NC(CC(C)C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H23NO6/c1-9(2)6-11(16(19)20)17-15(18)10-7-12(21-3)14(23-5)13(8-10)22-4/h7-9,11H,6H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyUCOFFKFPVPCXPY-UHFFFAOYSA-N
XLogP1.94
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119364743
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119364420
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 80748225
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
2-[[4-[(3,4-dimethoxybenzoyl)amino]-3-methylbenzoyl]amino]-4-methylpentanoic acid
CID 23798884
4-methoxy-3,5-dimethyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]benzamide
CID 143001988
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
CID 100914230
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (CID 16772294) is 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is COc1cc(C(=O)NC(CC(C)C)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The InChIKey is UCOFFKFPVPCXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-9(2)6-11(16(19)20)17-15(18)10-7-12(21-3)14(23-5)13(8-10)22-4/h7-9,11H,6H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid has a molecular weight of 325.36 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 16772294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).