(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid

C20H25NO3 — CID 122124270

IUPAC(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CN[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C20H25NO3/c1-13(2)19(20(22)23)21-12-16-11-15(9-10-18(16)24-4)17-8-6-5-7-14(17)3/h5-11,13,19,21H,12H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyAXJSOFSFWICFMA-LJQANCHMSA-N
MW327.42 g/mol
LogP3.87
Rot. Bonds7

About (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid

(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 122124270) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid
PubChem CID122124270
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CN[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C20H25NO3/c1-13(2)19(20(22)23)21-12-16-11-15(9-10-18(16)24-4)17-8-6-5-7-14(17)3/h5-11,13,19,21H,12H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyAXJSOFSFWICFMA-LJQANCHMSA-N
XLogP3.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122073380
N-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]ethanamine
CID 54912220
4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
CID 122035882
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450
(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
CID 68815908
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125095
2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 102535695
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid (CID 122124270) is (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid is COc1ccc(-c2ccccc2C)cc1CN[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is AXJSOFSFWICFMA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13(2)19(20(22)23)21-12-16-11-15(9-10-18(16)24-4)17-8-6-5-7-14(17)3/h5-11,13,19,21H,12H2,1-4H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid?
(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122124270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).