methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate

C14H21NO4 — CID 116851497

IUPACmethyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate
SMILESCOC(=O)C(N)CCc1cc(OC)c(OC)cc1C
InChIInChI=1S/C14H21NO4/c1-9-7-12(17-2)13(18-3)8-10(9)5-6-11(15)14(16)19-4/h7-8,11H,5-6,15H2,1-4H3
InChIKeyFLNMXOVIFBHATB-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.45
Rot. Bonds6

About methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate

methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate (PubChem CID 116851497) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate
PubChem CID116851497
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate
SMILESCOC(=O)C(N)CCc1cc(OC)c(OC)cc1C
InChIInChI=1S/C14H21NO4/c1-9-7-12(17-2)13(18-3)8-10(9)5-6-11(15)14(16)19-4/h7-8,11H,5-6,15H2,1-4H3
InChIKeyFLNMXOVIFBHATB-UHFFFAOYSA-N
XLogP1.45
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-(2,5-dimethoxy-4-methylphenyl)butanoate
CID 116851493
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437
methyl 2-amino-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanoate
CID 112519692
1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
CID 115192926
methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116851552
(2-methoxy-5-methyl-4-propylphenyl) 2-methylbutanoate
CID 178057151
methyl 2-amino-5-(2,4-dimethoxyphenyl)pentanoate
CID 116851597
4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one
CID 115235940
2-(4,5-dimethoxy-2-methylphenyl)acetyl chloride
CID 91113458
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]propan-2-amine
CID 98015186
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983852
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate?
The IUPAC name of methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate (CID 116851497) is methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate is COC(=O)C(N)CCc1cc(OC)c(OC)cc1C.
What is the InChIKey of methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate?
The InChIKey is FLNMXOVIFBHATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-7-12(17-2)13(18-3)8-10(9)5-6-11(15)14(16)19-4/h7-8,11H,5-6,15H2,1-4H3.
What are the key properties of methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate?
methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate has a molecular weight of 267.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate is sourced from PubChem (CID 116851497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).