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

C15H21NO6 — CID 119237458

IUPAC2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H21NO6/c1-9(15(18)19)8-16-13(17)7-10-5-11(20-2)14(22-4)12(6-10)21-3/h5-6,9H,7-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDAAXFOMTVKDIHP-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.09
Rot. Bonds8

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

2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid (PubChem CID 119237458) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid
PubChem CID119237458
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H21NO6/c1-9(15(18)19)8-16-13(17)7-10-5-11(20-2)14(22-4)12(6-10)21-3/h5-6,9H,7-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDAAXFOMTVKDIHP-UHFFFAOYSA-N
XLogP1.09
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834529
(2R)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoic acid
CID 119368756
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 42883568
N-[2-[di(propan-2-yl)amino]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8919197
di(propan-2-yl)-[2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]ethyl]azanium
CID 8919196
N-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8008074
N-(2,2,2-trifluoroethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18105578
N-[2-(methylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 119503323
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8916173
N-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7772407
N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2713308
3-[(3,5-dimethoxy-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 62675124

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid (CID 119237458) is 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid is COc1cc(CC(=O)NCC(C)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid?
The InChIKey is DAAXFOMTVKDIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-9(15(18)19)8-16-13(17)7-10-5-11(20-2)14(22-4)12(6-10)21-3/h5-6,9H,7-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid?
2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119237458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).