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

C17H27NO7 — CID 88770211

IUPAC3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid
SMILESCOc1c(CNC(C(=O)O)C(C)C)c(OC)c(OC)c(OC)c1OC
InChIInChI=1S/C17H27NO7/c1-9(2)11(17(19)20)18-8-10-12(21-3)14(23-5)16(25-7)15(24-6)13(10)22-4/h9,11,18H,8H2,1-7H3,(H,19,20)
InChIKeyDIORFIYJRUDLHL-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.93
Rot. Bonds10

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

3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid (PubChem CID 88770211) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid
PubChem CID88770211
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid
SMILESCOc1c(CNC(C(=O)O)C(C)C)c(OC)c(OC)c(OC)c1OC
InChIInChI=1S/C17H27NO7/c1-9(2)11(17(19)20)18-8-10-12(21-3)14(23-5)16(25-7)15(24-6)13(10)22-4/h9,11,18H,8H2,1-7H3,(H,19,20)
InChIKeyDIORFIYJRUDLHL-UHFFFAOYSA-N
XLogP1.93
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]propanoic acid
CID 88769735
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66537455
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120510529
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid (CID 88770211) is 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid is COc1c(CNC(C(=O)O)C(C)C)c(OC)c(OC)c(OC)c1OC.
What is the InChIKey of 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid?
The InChIKey is DIORFIYJRUDLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7/c1-9(2)11(17(19)20)18-8-10-12(21-3)14(23-5)16(25-7)15(24-6)13(10)22-4/h9,11,18H,8H2,1-7H3,(H,19,20).
What are the key properties of 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid?
3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid has a molecular weight of 357.40 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 88770211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).