methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate

C16H25NO4 — CID 82347489

IUPACmethyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
SMILESCOCCCNC(CC(=O)OC)C(O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4/c1-12-5-7-13(8-6-12)16(19)14(11-15(18)21-3)17-9-4-10-20-2/h5-8,14,16-17,19H,4,9-11H2,1-3H3
InChIKeyOKFNWLUIACJTQV-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.59
Rot. Bonds9

About methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate

methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate (PubChem CID 82347489) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
PubChem CID82347489
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
SMILESCOCCCNC(CC(=O)OC)C(O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4/c1-12-5-7-13(8-6-12)16(19)14(11-15(18)21-3)17-9-4-10-20-2/h5-8,14,16-17,19H,4,9-11H2,1-3H3
InChIKeyOKFNWLUIACJTQV-UHFFFAOYSA-N
XLogP1.59
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate
CID 82347295
4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
CID 82348304
methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate
CID 82348348
methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
CID 82347572
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
methyl 4-(4-ethoxyphenyl)-4-hydroxy-3-(propylamino)butanoate
CID 82348433
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate?
The IUPAC name of methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate (CID 82347489) is methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate.
What is the SMILES notation for methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate?
The canonical SMILES for methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate is COCCCNC(CC(=O)OC)C(O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate?
The InChIKey is OKFNWLUIACJTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-12-5-7-13(8-6-12)16(19)14(11-15(18)21-3)17-9-4-10-20-2/h5-8,14,16-17,19H,4,9-11H2,1-3H3.
What are the key properties of methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate?
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate has a molecular weight of 295.38 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate is sourced from PubChem (CID 82347489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).