methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate

C14H21NO3 — CID 82349770

IUPACmethyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
SMILESCNC(CC(=O)OC)C(O)c1ccc(C)cc1C
InChIInChI=1S/C14H21NO3/c1-9-5-6-11(10(2)7-9)14(17)12(15-3)8-13(16)18-4/h5-7,12,14-15,17H,8H2,1-4H3
InChIKeyGUKFAIMAIABAFZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.49
Rot. Bonds5

About methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate

methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate (PubChem CID 82349770) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
PubChem CID82349770
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
SMILESCNC(CC(=O)OC)C(O)c1ccc(C)cc1C
InChIInChI=1S/C14H21NO3/c1-9-5-6-11(10(2)7-9)14(17)12(15-3)8-13(16)18-4/h5-7,12,14-15,17H,8H2,1-4H3
InChIKeyGUKFAIMAIABAFZ-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
CID 82349758
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82350072
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
methyl 5-hydroxy-5-(4-methoxy-2-methylphenyl)-4-(methylamino)pentanoate
CID 82349885
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
1-(2,4-dimethylphenyl)-1-(methylamino)propan-2-one
CID 116955821
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
4-(2,4-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349733

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate?
The IUPAC name of methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate (CID 82349770) is methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate?
The canonical SMILES for methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate is CNC(CC(=O)OC)C(O)c1ccc(C)cc1C.
What is the InChIKey of methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate?
The InChIKey is GUKFAIMAIABAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-5-6-11(10(2)7-9)14(17)12(15-3)8-13(16)18-4/h5-7,12,14-15,17H,8H2,1-4H3.
What are the key properties of methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate?
methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate is sourced from PubChem (CID 82349770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).