methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate

C13H19NO5 — CID 82348525

IUPACmethyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H19NO5/c1-17-10-5-4-8(6-11(10)18-2)13(16)9(14)7-12(15)19-3/h4-6,9,13,16H,7,14H2,1-3H3
InChIKeyIGUFJYQJQGOEFS-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.63
Rot. Bonds6

About methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate

methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate (PubChem CID 82348525) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
PubChem CID82348525
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H19NO5/c1-17-10-5-4-8(6-11(10)18-2)13(16)9(14)7-12(15)19-3/h4-6,9,13,16H,7,14H2,1-3H3
InChIKeyIGUFJYQJQGOEFS-UHFFFAOYSA-N
XLogP0.63
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-5-(3,4-dimethoxyphenyl)-5-hydroxypentanoate
CID 82348535
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate
CID 82348721
methyl 3-amino-4-hydroxy-4-(4-propylphenyl)butanoate
CID 82349375
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate?
The IUPAC name of methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate (CID 82348525) is methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate?
The canonical SMILES for methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate is COC(=O)CC(N)C(O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate?
The InChIKey is IGUFJYQJQGOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-17-10-5-4-8(6-11(10)18-2)13(16)9(14)7-12(15)19-3/h4-6,9,13,16H,7,14H2,1-3H3.
What are the key properties of methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate?
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate has a molecular weight of 269.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate is sourced from PubChem (CID 82348525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).