4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid

C15H23NO5 — CID 82348304

IUPAC4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
SMILESCOCCCNC(CC(=O)O)C(O)c1ccc(OC)cc1
InChIInChI=1S/C15H23NO5/c1-20-9-3-8-16-13(10-14(17)18)15(19)11-4-6-12(21-2)7-5-11/h4-7,13,15-16,19H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyIDSGPDPLKQPMDD-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.20
Rot. Bonds10

About 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid

4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid (PubChem CID 82348304) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
PubChem CID82348304
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
SMILESCOCCCNC(CC(=O)O)C(O)c1ccc(OC)cc1
InChIInChI=1S/C15H23NO5/c1-20-9-3-8-16-13(10-14(17)18)15(19)11-4-6-12(21-2)7-5-11/h4-7,13,15-16,19H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyIDSGPDPLKQPMDD-UHFFFAOYSA-N
XLogP1.20
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.20
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-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate
CID 82347295
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
CID 82347489
methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate
CID 82348348
2-(hexylamino)-1-(4-methoxyphenyl)butan-1-ol
CID 82313925
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
1-(4-methoxyphenyl)-2-(3-methoxypropylamino)propan-1-one
CID 82100724
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 32686708
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973
4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
CID 20646788
N-[(1S,2R)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411974

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid?
The IUPAC name of 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid (CID 82348304) is 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid is COCCCNC(CC(=O)O)C(O)c1ccc(OC)cc1.
What is the InChIKey of 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid?
The InChIKey is IDSGPDPLKQPMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-20-9-3-8-16-13(10-14(17)18)15(19)11-4-6-12(21-2)7-5-11/h4-7,13,15-16,19H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid?
4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid has a molecular weight of 297.35 g/mol, XLogP of 1.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid is sourced from PubChem (CID 82348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).