4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid

C14H19NO6 — CID 28831828

IUPAC4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid
SMILESCOc1cc(OC)c(C(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C14H19NO6/c1-19-10-8-12(21-3)11(20-2)7-9(10)14(18)15-6-4-5-13(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyKGOPTWOYJDBCDS-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.31
Rot. Bonds8

About 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid

4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid (PubChem CID 28831828) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid
PubChem CID28831828
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid
SMILESCOc1cc(OC)c(C(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C14H19NO6/c1-19-10-8-12(21-3)11(20-2)7-9(10)14(18)15-6-4-5-13(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyKGOPTWOYJDBCDS-UHFFFAOYSA-N
XLogP1.31
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid
CID 98023407
4-[(4-amino-2-methoxybenzoyl)amino]butanoic acid
CID 107207734
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
2,4,5-trimethoxy-N-propylbenzamide
CID 32736700
3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 119177603
N-(3-azidopropyl)-2,4,5-trimethoxybenzamide
CID 61344554
2,4,5-trimethoxy-N-(2-phenylethyl)benzamide
CID 836555
4-[(2-amino-4-methoxybenzoyl)amino]butanoic acid
CID 80504243
N-[2-(ethylamino)ethyl]-2,4,5-trimethoxybenzamide;hydrochloride
CID 119506932
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trimethoxybenzamide
CID 76948222
2,5-dimethoxy-N-(3-methoxypropyl)-4-methylbenzamide
CID 110763222

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid (CID 28831828) is 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid is COc1cc(OC)c(C(=O)NCCCC(=O)O)cc1OC.
What is the InChIKey of 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid?
The InChIKey is KGOPTWOYJDBCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-19-10-8-12(21-3)11(20-2)7-9(10)14(18)15-6-4-5-13(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid?
4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 28831828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).