methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate

C18H21NO2 — CID 170884102

IUPACmethyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H21NO2/c1-12-4-7-16(10-13(12)2)15-8-5-14(6-9-15)11-17(19)18(20)21-3/h4-10,17H,11,19H2,1-3H3
InChIKeyVPHVSJFGSOYWST-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate

methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate (PubChem CID 170884102) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
PubChem CID170884102
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H21NO2/c1-12-4-7-16(10-13(12)2)15-8-5-14(6-9-15)11-17(19)18(20)21-3/h4-10,17H,11,19H2,1-3H3
InChIKeyVPHVSJFGSOYWST-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate
CID 66719230
methyl 2-amino-3-(2-methyl-4-phenylphenyl)propanoate
CID 174643019
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate
CID 66719274
methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride
CID 174643008

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate (CID 170884102) is methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate is COC(=O)C(N)Cc1ccc(-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate?
The InChIKey is VPHVSJFGSOYWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-4-7-16(10-13(12)2)15-8-5-14(6-9-15)11-17(19)18(20)21-3/h4-10,17H,11,19H2,1-3H3.
What are the key properties of methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate?
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate has a molecular weight of 283.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 170884102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).