3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid

C20H25NO3 — CID 66528504

IUPAC3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
SMILESCc1ccccc1COc1ccc(CNC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H25NO3/c1-14(2)19(20(22)23)21-12-16-8-10-18(11-9-16)24-13-17-7-5-4-6-15(17)3/h4-11,14,19,21H,12-13H2,1-3H3,(H,22,23)
InChIKeyGXNSLFHNVKMIQG-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.77
Rot. Bonds8

About 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid

3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid (PubChem CID 66528504) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
PubChem CID66528504
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
SMILESCc1ccccc1COc1ccc(CNC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H25NO3/c1-14(2)19(20(22)23)21-12-16-8-10-18(11-9-16)24-13-17-7-5-4-6-15(17)3/h4-11,14,19,21H,12-13H2,1-3H3,(H,22,23)
InChIKeyGXNSLFHNVKMIQG-UHFFFAOYSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66528798
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 120510622
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
CID 66527226
1-[4-[(2-methylphenyl)methoxy]phenyl]propan-2-ol
CID 115496013
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528181
4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528160
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
N-(2-hydroxyethyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 111112371
N-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 7642527

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid (CID 66528504) is 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid is Cc1ccccc1COc1ccc(CNC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid?
The InChIKey is GXNSLFHNVKMIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14(2)19(20(22)23)21-12-16-8-10-18(11-9-16)24-13-17-7-5-4-6-15(17)3/h4-11,14,19,21H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid?
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 66528504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).