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

C15H21NO6 — CID 119228595

IUPAC2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(OC)c(C(=O)N(C)CC(C)C(=O)O)cc1OC
InChIInChI=1S/C15H21NO6/c1-9(15(18)19)8-16(2)14(17)10-6-12(21-4)13(22-5)7-11(10)20-3/h6-7,9H,8H2,1-5H3,(H,18,19)
InChIKeyUXLIKIZWQSHKDM-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.51
Rot. Bonds7

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

2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid (PubChem CID 119228595) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
PubChem CID119228595
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(OC)c(C(=O)N(C)CC(C)C(=O)O)cc1OC
InChIInChI=1S/C15H21NO6/c1-9(15(18)19)8-16(2)14(17)10-6-12(21-4)13(22-5)7-11(10)20-3/h6-7,9H,8H2,1-5H3,(H,18,19)
InChIKeyUXLIKIZWQSHKDM-UHFFFAOYSA-N
XLogP1.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanopropyl)-2,4,5-trimethoxy-N-methylbenzamide
CID 47861546
2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 116918258
N-(2-hydroxypropyl)-2-methoxy-N,5-dimethylbenzamide
CID 62334596
N-[2-(diethylamino)-2-oxoethyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 31369496
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
2,4,5-trimethoxy-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide
CID 91833624
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 120524139
3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111871
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
3-[2-hydroxypropyl-(2-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 82324930
3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227905
3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111769

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid (CID 119228595) is 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid is COc1cc(OC)c(C(=O)N(C)CC(C)C(=O)O)cc1OC.
What is the InChIKey of 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid?
The InChIKey is UXLIKIZWQSHKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-9(15(18)19)8-16(2)14(17)10-6-12(21-4)13(22-5)7-11(10)20-3/h6-7,9H,8H2,1-5H3,(H,18,19).
What are the key properties of 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid?
2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 119228595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).