methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate

C20H33NO5 — CID 174497696

IUPACmethyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate
SMILESCCOc1ccc(OCC)c(OCC)c1CCC(C)CC(N)C(=O)OC
InChIInChI=1S/C20H33NO5/c1-6-24-17-11-12-18(25-7-2)19(26-8-3)15(17)10-9-14(4)13-16(21)20(22)23-5/h11-12,14,16H,6-10,13,21H2,1-5H3
InChIKeyXAJNQPVKGRFUSB-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.34
Rot. Bonds12

About methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate

methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate (PubChem CID 174497696) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate
PubChem CID174497696
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Namemethyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate
SMILESCCOc1ccc(OCC)c(OCC)c1CCC(C)CC(N)C(=O)OC
InChIInChI=1S/C20H33NO5/c1-6-24-17-11-12-18(25-7-2)19(26-8-3)15(17)10-9-14(4)13-16(21)20(22)23-5/h11-12,14,16H,6-10,13,21H2,1-5H3
InChIKeyXAJNQPVKGRFUSB-UHFFFAOYSA-N
XLogP3.34
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174497804
2-amino-2,4-dimethyl-7-(2,3,4-triethoxyphenyl)heptanoic acid
CID 150769283
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
methyl (2S)-2-amino-2-(2-ethoxynaphthalen-1-yl)acetate
CID 171213419
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182
2-amino-6-(2,5-diethoxyphenyl)-2,4-dimethylhexanoic acid
CID 150822289
2-amino-N-[1-(3,4-diethoxyphenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983475
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617
2-amino-5-(2,6-diethoxyphenyl)-2,4-dimethylpentanoic acid
CID 151267584
2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one
CID 116593857

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate?
The IUPAC name of methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate (CID 174497696) is methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate.
What is the SMILES notation for methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate?
The canonical SMILES for methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate is CCOc1ccc(OCC)c(OCC)c1CCC(C)CC(N)C(=O)OC.
What is the InChIKey of methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate?
The InChIKey is XAJNQPVKGRFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5/c1-6-24-17-11-12-18(25-7-2)19(26-8-3)15(17)10-9-14(4)13-16(21)20(22)23-5/h11-12,14,16H,6-10,13,21H2,1-5H3.
What are the key properties of methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate?
methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate has a molecular weight of 367.49 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate is sourced from PubChem (CID 174497696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).