3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid

C17H25NO5 — CID 119190485

IUPAC3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCOc1ccc(CC(=O)N(CCC(=O)O)CC(C)C)cc1OC
InChIInChI=1S/C17H25NO5/c1-12(2)11-18(8-7-17(20)21)16(19)10-13-5-6-14(22-3)15(9-13)23-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,21)
InChIKeyVHVKQUXSNNNGCE-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.21
Rot. Bonds9

About 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid

3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190485) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190485
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCOc1ccc(CC(=O)N(CCC(=O)O)CC(C)C)cc1OC
InChIInChI=1S/C17H25NO5/c1-12(2)11-18(8-7-17(20)21)16(19)10-13-5-6-14(22-3)15(9-13)23-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,21)
InChIKeyVHVKQUXSNNNGCE-UHFFFAOYSA-N
XLogP2.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190719
3-[ethyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]propanoic acid
CID 61008101
2-(3,4-dimethoxyphenyl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655680
methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]-ethylamino]acetate
CID 61383632
3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189983
2-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-enyl)acetamide
CID 720349
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
3-[2-hydroxypropyl-(2-phenylacetyl)amino]propanoic acid
CID 82325107
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(methylamino)-N-(2-methylpropyl)propanamide
CID 119790269
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
N-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 120884990

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid (CID 119190485) is 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid is COc1ccc(CC(=O)N(CCC(=O)O)CC(C)C)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is VHVKQUXSNNNGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-12(2)11-18(8-7-17(20)21)16(19)10-13-5-6-14(22-3)15(9-13)23-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,21).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid?
3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).