methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate

C17H27NO3 — CID 82349613

IUPACmethyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
SMILESCCCCNC(CC(=O)OC)C(O)c1cc(C)ccc1C
InChIInChI=1S/C17H27NO3/c1-5-6-9-18-15(11-16(19)21-4)17(20)14-10-12(2)7-8-13(14)3/h7-8,10,15,17-18,20H,5-6,9,11H2,1-4H3
InChIKeyHCATUMUTTWTDMS-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.66
Rot. Bonds8

About methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate

methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate (PubChem CID 82349613) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
PubChem CID82349613
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
SMILESCCCCNC(CC(=O)OC)C(O)c1cc(C)ccc1C
InChIInChI=1S/C17H27NO3/c1-5-6-9-18-15(11-16(19)21-4)17(20)14-10-12(2)7-8-13(14)3/h7-8,10,15,17-18,20H,5-6,9,11H2,1-4H3
InChIKeyHCATUMUTTWTDMS-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770
methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
CID 82349758
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
CID 82347489
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate
CID 82348223
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
2-(butylamino)-1-(2,4-dimethylphenyl)-3-methylbutan-1-ol
CID 82313534
methyl 4-(4-ethoxyphenyl)-4-hydroxy-3-(propylamino)butanoate
CID 82348433
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl 2-(2,5-dimethylphenyl)-2-(propylamino)acetate
CID 54977746
3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid
CID 82349551
4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349563

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate?
The IUPAC name of methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate (CID 82349613) is methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate?
The canonical SMILES for methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate is CCCCNC(CC(=O)OC)C(O)c1cc(C)ccc1C.
What is the InChIKey of methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate?
The InChIKey is HCATUMUTTWTDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-6-9-18-15(11-16(19)21-4)17(20)14-10-12(2)7-8-13(14)3/h7-8,10,15,17-18,20H,5-6,9,11H2,1-4H3.
What are the key properties of methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate?
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate has a molecular weight of 293.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate is sourced from PubChem (CID 82349613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).