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

C12H17NO4 — CID 82348360

IUPACmethyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(OC)cc1
InChIInChI=1S/C12H17NO4/c1-16-9-5-3-8(4-6-9)12(15)10(13)7-11(14)17-2/h3-6,10,12,15H,7,13H2,1-2H3
InChIKeyXTOWICKMPRGVEW-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.62
Rot. Bonds5

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

methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate (PubChem CID 82348360) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
PubChem CID82348360
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(OC)cc1
InChIInChI=1S/C12H17NO4/c1-16-9-5-3-8(4-6-9)12(15)10(13)7-11(14)17-2/h3-6,10,12,15H,7,13H2,1-2H3
InChIKeyXTOWICKMPRGVEW-UHFFFAOYSA-N
XLogP0.62
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate
CID 82348721
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
methyl 3-amino-4-hydroxy-4-(4-propylphenyl)butanoate
CID 82349375
2-amino-1-(4-methoxyphenyl)propane-1,3-diol
CID 66204933
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate
CID 82348348
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
(1S,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 90478708

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate?
The IUPAC name of methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate (CID 82348360) is methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate.
What is the SMILES notation for methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate?
The canonical SMILES for methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate is COC(=O)CC(N)C(O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate?
The InChIKey is XTOWICKMPRGVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-9-5-3-8(4-6-9)12(15)10(13)7-11(14)17-2/h3-6,10,12,15H,7,13H2,1-2H3.
What are the key properties of methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate?
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate has a molecular weight of 239.27 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 82348360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).