2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid

C22H29NO3 — CID 122073380

IUPAC2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CNCC(CC(C)C)C(=O)O
InChIInChI=1S/C22H29NO3/c1-15(2)11-19(22(24)25)14-23-13-18-12-17(9-10-21(18)26-4)20-8-6-5-7-16(20)3/h5-10,12,15,19,23H,11,13-14H2,1-4H3,(H,24,25)
InChIKeyAELLHNASIZRNDV-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.51
Rot. Bonds9

About 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid

2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073380) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073380
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CNCC(CC(C)C)C(=O)O
InChIInChI=1S/C22H29NO3/c1-15(2)11-19(22(24)25)14-23-13-18-12-17(9-10-21(18)26-4)20-8-6-5-7-16(20)3/h5-10,12,15,19,23H,11,13-14H2,1-4H3,(H,24,25)
InChIKeyAELLHNASIZRNDV-UHFFFAOYSA-N
XLogP4.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid
CID 122124270
N-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]ethanamine
CID 54912220
4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
CID 122035882
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073256
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073262
2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073187
4-methyl-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]pentanoic acid
CID 122127632
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253559
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid (CID 122073380) is 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid is COc1ccc(-c2ccccc2C)cc1CNCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is AELLHNASIZRNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-15(2)11-19(22(24)25)14-23-13-18-12-17(9-10-21(18)26-4)20-8-6-5-7-16(20)3/h5-10,12,15,19,23H,11,13-14H2,1-4H3,(H,24,25).
What are the key properties of 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 355.48 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).