2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid

C15H23NO7 — CID 88769735

IUPAC2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid
SMILESCOc1c(CNC(C)C(=O)O)c(OC)c(OC)c(OC)c1OC
InChIInChI=1S/C15H23NO7/c1-8(15(17)18)16-7-9-10(19-2)12(21-4)14(23-6)13(22-5)11(9)20-3/h8,16H,7H2,1-6H3,(H,17,18)
InChIKeyKNFGQSKCWCNLBU-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.29
Rot. Bonds9

About 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid

2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid (PubChem CID 88769735) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid
PubChem CID88769735
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid
SMILESCOc1c(CNC(C)C(=O)O)c(OC)c(OC)c(OC)c1OC
InChIInChI=1S/C15H23NO7/c1-8(15(17)18)16-7-9-10(19-2)12(21-4)14(23-6)13(22-5)11(9)20-3/h8,16H,7H2,1-6H3,(H,17,18)
InChIKeyKNFGQSKCWCNLBU-UHFFFAOYSA-N
XLogP1.29
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid
CID 88770211
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
2-(methoxymethylamino)propanoic acid
CID 22892072
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 61499464
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid (CID 88769735) is 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid is COc1c(CNC(C)C(=O)O)c(OC)c(OC)c(OC)c1OC.
What is the InChIKey of 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid?
The InChIKey is KNFGQSKCWCNLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO7/c1-8(15(17)18)16-7-9-10(19-2)12(21-4)14(23-6)13(22-5)11(9)20-3/h8,16H,7H2,1-6H3,(H,17,18).
What are the key properties of 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid?
2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid has a molecular weight of 329.35 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 88769735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).