2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid

C16H22N2O6 — CID 120518643

IUPAC2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)NCC(=O)N(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C16H22N2O6/c1-16(2,15(21)22)18(3)13(19)9-17-14(20)10-6-7-11(23-4)12(8-10)24-5/h6-8H,9H2,1-5H3,(H,17,20)(H,21,22)
InChIKeyTUKULIQMQVHXEK-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.76
Rot. Bonds7

About 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid

2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 120518643) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID120518643
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)NCC(=O)N(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C16H22N2O6/c1-16(2,15(21)22)18(3)13(19)9-17-14(20)10-6-7-11(23-4)12(8-10)24-5/h6-8H,9H2,1-5H3,(H,17,20)(H,21,22)
InChIKeyTUKULIQMQVHXEK-UHFFFAOYSA-N
XLogP0.76
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]acetic acid
CID 120518167
2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
CID 119199926
3,4-dimethoxy-N-[2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]benzamide
CID 55580515
3,4-dimethoxy-N-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 31239710
3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid
CID 120519938
N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 112991429
propyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46526157
3-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 43310728
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630
3-[(3,4-dimethoxybenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701119
N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]benzamide
CID 110667730
3,4-dimethoxy-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 99274260

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid (CID 120518643) is 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid is COc1ccc(C(=O)NCC(=O)N(C)C(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is TUKULIQMQVHXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16(2,15(21)22)18(3)13(19)9-17-14(20)10-6-7-11(23-4)12(8-10)24-5/h6-8H,9H2,1-5H3,(H,17,20)(H,21,22).
What are the key properties of 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid?
2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 338.36 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120518643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).