methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate

C15H23NO5 — CID 82348348

IUPACmethyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)CC(NCCCO)C(O)c1ccc(OC)cc1
InChIInChI=1S/C15H23NO5/c1-20-12-6-4-11(5-7-12)15(19)13(10-14(18)21-2)16-8-3-9-17/h4-7,13,15-17,19H,3,8-10H2,1-2H3
InChIKeyBSMXBGOVHKNZBM-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.63
Rot. Bonds9

About methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate

methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate (PubChem CID 82348348) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate
PubChem CID82348348
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)CC(NCCCO)C(O)c1ccc(OC)cc1
InChIInChI=1S/C15H23NO5/c1-20-12-6-4-11(5-7-12)15(19)13(10-14(18)21-2)16-8-3-9-17/h4-7,13,15-17,19H,3,8-10H2,1-2H3
InChIKeyBSMXBGOVHKNZBM-UHFFFAOYSA-N
XLogP0.63
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
CID 82348304
methyl 4-(4-ethoxyphenyl)-4-hydroxy-3-(propylamino)butanoate
CID 82348433
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
CID 82347489
methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
CID 82347572
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate
CID 82347295
methyl 5-hydroxy-5-(4-methoxyphenyl)-4-(propylamino)pentanoate
CID 82348400
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530
2-(hexylamino)-1-(4-methoxyphenyl)butan-1-ol
CID 82313925
methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
CID 82348500
N-[(1S,2R)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411974
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate?
The IUPAC name of methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate (CID 82348348) is methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate.
What is the SMILES notation for methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate?
The canonical SMILES for methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate is COC(=O)CC(NCCCO)C(O)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate?
The InChIKey is BSMXBGOVHKNZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-20-12-6-4-11(5-7-12)15(19)13(10-14(18)21-2)16-8-3-9-17/h4-7,13,15-17,19H,3,8-10H2,1-2H3.
What are the key properties of methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate?
methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate has a molecular weight of 297.35 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 82348348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).