methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate

C15H23NO4 — CID 82347295

IUPACmethyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate
SMILESCOCCCNC(CC(=O)OC)C(O)c1ccccc1
InChIInChI=1S/C15H23NO4/c1-19-10-6-9-16-13(11-14(17)20-2)15(18)12-7-4-3-5-8-12/h3-5,7-8,13,15-16,18H,6,9-11H2,1-2H3
InChIKeyDPHBGJRTIHVJRY-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.28
Rot. Bonds9

About methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate

methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate (PubChem CID 82347295) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate
PubChem CID82347295
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate
SMILESCOCCCNC(CC(=O)OC)C(O)c1ccccc1
InChIInChI=1S/C15H23NO4/c1-19-10-6-9-16-13(11-14(17)20-2)15(18)12-7-4-3-5-8-12/h3-5,7-8,13,15-16,18H,6,9-11H2,1-2H3
InChIKeyDPHBGJRTIHVJRY-UHFFFAOYSA-N
XLogP1.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.28
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

N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
CID 10045162
N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide
CID 11143662
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]pentadecanamide
CID 10971504
D-erythro-MAPP
CID 124735
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide
CID 11046702
(+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine
CID 5283415
1-Cyclohexyl-3-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)-1-propanone
CID 51719
N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide
CID 11080284
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]undecanamide
CID 11035480
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]decanamide
CID 11099742
2-(3-Ethoxypropylamino)-1-phenylethanol;oxalic acid
CID 12006228
ethyl 6-[[(2R)-2-hydroxy-2-phenylethyl]amino]hexanoate;hydrochloride
CID 44523141

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate?
The IUPAC name of methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate (CID 82347295) is methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate.
What is the SMILES notation for methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate?
The canonical SMILES for methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate is COCCCNC(CC(=O)OC)C(O)c1ccccc1.
What is the InChIKey of methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate?
The InChIKey is DPHBGJRTIHVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-19-10-6-9-16-13(11-14(17)20-2)15(18)12-7-4-3-5-8-12/h3-5,7-8,13,15-16,18H,6,9-11H2,1-2H3.
What are the key properties of methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate?
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate has a molecular weight of 281.35 g/mol, XLogP of 1.28, 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-phenylbutanoate is sourced from PubChem (CID 82347295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).