methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate

C16H25NO4 — CID 82347572

IUPACmethyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
SMILESCOC(=O)CCC(NCCCO)C(O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4/c1-12-4-6-13(7-5-12)16(20)14(17-10-3-11-18)8-9-15(19)21-2/h4-7,14,16-18,20H,3,8-11H2,1-2H3
InChIKeySVFVFMHSXJQHPV-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.32
Rot. Bonds9

About methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate

methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate (PubChem CID 82347572) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
PubChem CID82347572
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
SMILESCOC(=O)CCC(NCCCO)C(O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4/c1-12-4-6-13(7-5-12)16(20)14(17-10-3-11-18)8-9-15(19)21-2/h4-7,14,16-18,20H,3,8-11H2,1-2H3
InChIKeySVFVFMHSXJQHPV-UHFFFAOYSA-N
XLogP1.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
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-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate
CID 82347574
methyl 5-hydroxy-5-(4-methoxyphenyl)-4-(propylamino)pentanoate
CID 82348400
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
CID 82347489
methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate
CID 82348348
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347944
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
methyl 5-(4-ethylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347788
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate
CID 8641186

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate?
The IUPAC name of methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate (CID 82347572) is methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate.
What is the SMILES notation for methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate?
The canonical SMILES for methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate is COC(=O)CCC(NCCCO)C(O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate?
The InChIKey is SVFVFMHSXJQHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-12-4-6-13(7-5-12)16(20)14(17-10-3-11-18)8-9-15(19)21-2/h4-7,14,16-18,20H,3,8-11H2,1-2H3.
What are the key properties of methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate?
methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate has a molecular weight of 295.38 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate is sourced from PubChem (CID 82347572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).